1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C94H91F16N13O9 — CID 159434384

IUPAC1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)nc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCCCC3=O)cc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCCC3=O)cc2)c1CO.N#Cc1ccc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)nc1.O=C1CCCN1Cc1ccc(-c2ccc(CF)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H23F3N2O2.C20H21F3N2O3.C18H16F4N2O.C18H18F3N3O2.C17H13F3N4O/c1-14-11-18(21(22,23)24)25-20(17(14)13-27)16-8-6-15(7-9-16)12-26-10-4-2-3-5-19(26)28;1-13-10-17(20(21,22)23)24-19(16(13)12-26)15-4-2-14(3-5-15)11-25-7-9-28-8-6-18(25)27;19-10-14-7-8-15(23-17(14)18(20,21)22)13-5-3-12(4-6-13)11-24-9-1-2-16(24)25;1-11-7-15(18(19,20)21)23-17(14(11)10-25)12-4-5-13(22-8-12)9-24-6-2-3-16(24)26;18-17(19,20)14-6-4-11(8-21)16(23-14)12-3-5-13(22-9-12)10-24-7-1-2-15(24)25/h6-9,11,27H,2-5,10,12-13H2,1H3;2-5,10,26H,6-9,11-12H2,1H3;3-8H,1-2,9-11H2;4-5,7-8,25H,2-3,6,9-10H2,1H3;3-6,9H,1-2,7,10H2
InChIKeyLRJUOHVHUSDMGA-UHFFFAOYSA-N
MW1850.81 g/mol
LogP18.39
Rot. Bonds19

About 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 159434384) has the molecular formula C94H91F16N13O9 and a molecular weight of 1850.81 g/mol. Its IUPAC name is 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID159434384
Molecular FormulaC94H91F16N13O9
Molecular Weight1850.81 g/mol
Exact Mass1849.68
IUPAC Name1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)nc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCCCC3=O)cc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCCC3=O)cc2)c1CO.N#Cc1ccc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)nc1.O=C1CCCN1Cc1ccc(-c2ccc(CF)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H23F3N2O2.C20H21F3N2O3.C18H16F4N2O.C18H18F3N3O2.C17H13F3N4O/c1-14-11-18(21(22,23)24)25-20(17(14)13-27)16-8-6-15(7-9-16)12-26-10-4-2-3-5-19(26)28;1-13-10-17(20(21,22)23)24-19(16(13)12-26)15-4-2-14(3-5-15)11-25-7-9-28-8-6-18(25)27;19-10-14-7-8-15(23-17(14)18(20,21)22)13-5-3-12(4-6-13)11-24-9-1-2-16(24)25;1-11-7-15(18(19,20)21)23-17(14(11)10-25)12-4-5-13(22-8-12)9-24-6-2-3-16(24)26;18-17(19,20)14-6-4-11(8-21)16(23-14)12-3-5-13(22-9-12)10-24-7-1-2-15(24)25/h6-9,11,27H,2-5,10,12-13H2,1H3;2-5,10,26H,6-9,11-12H2,1H3;3-8H,1-2,9-11H2;4-5,7-8,25H,2-3,6,9-10H2,1H3;3-6,9H,1-2,7,10H2
InChIKeyLRJUOHVHUSDMGA-UHFFFAOYSA-N
XLogP18.39
TPSA285.49 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.81
LogP ≤ 518.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one
CID 153337814
1-[[4-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[4-[(2-oxopiperidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 157861720
1-[[5-[3-(Fluoromethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;1-[[4-[3-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]piperidin-2-one;1-[[5-[3-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;1-[[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopiperidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 158142133

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 159434384) is 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)nc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCCCC3=O)cc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCCC3=O)cc2)c1CO.N#Cc1ccc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)nc1.O=C1CCCN1Cc1ccc(-c2ccc(CF)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LRJUOHVHUSDMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2.C20H21F3N2O3.C18H16F4N2O.C18H18F3N3O2.C17H13F3N4O/c1-14-11-18(21(22,23)24)25-20(17(14)13-27)16-8-6-15(7-9-16)12-26-10-4-2-3-5-19(26)28;1-13-10-17(20(21,22)23)24-19(16(13)12-26)15-4-2-14(3-5-15)11-25-7-9-28-8-6-18(25)27;19-10-14-7-8-15(23-17(14)18(20,21)22)13-5-3-12(4-6-13)11-24-9-1-2-16(24)25;1-11-7-15(18(19,20)21)23-17(14(11)10-25)12-4-5-13(22-8-12)9-24-6-2-3-16(24)26;18-17(19,20)14-6-4-11(8-21)16(23-14)12-3-5-13(22-9-12)10-24-7-1-2-15(24)25/h6-9,11,27H,2-5,10,12-13H2,1H3;2-5,10,26H,6-9,11-12H2,1H3;3-8H,1-2,9-11H2;4-5,7-8,25H,2-3,6,9-10H2,1H3;3-6,9H,1-2,7,10H2.
What are the key properties of 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 1850.81 g/mol, XLogP of 18.39, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;1-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]azepan-2-one;4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-5-one;1-[[5-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one;2-[6-[(2-oxopyrrolidin-1-yl)methyl]-3-pyridinyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 159434384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).