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

C38H39F6N5O5 — CID 153337814

IUPAC4-[[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
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)nc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCCC3=O)cc2)c1CO
InChIInChI=1S/C20H21F3N2O3.C18H18F3N3O2/c1-13-10-17(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;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/h2-5,10,26H,6-9,11-12H2,1H3;4-5,7-8,25H,2-3,6,9-10H2,1H3
InChIKeyKNWDAIQGEZSIAL-UHFFFAOYSA-N
MW759.75 g/mol
LogP6.40
Rot. Bonds8

About 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

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 (PubChem CID 153337814) has the molecular formula C38H39F6N5O5 and a molecular weight of 759.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID153337814
Molecular FormulaC38H39F6N5O5
Molecular Weight759.75 g/mol
Exact Mass759.29
IUPAC Name4-[[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
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)nc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCCC3=O)cc2)c1CO
InChIInChI=1S/C20H21F3N2O3.C18H18F3N3O2/c1-13-10-17(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;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/h2-5,10,26H,6-9,11-12H2,1H3;4-5,7-8,25H,2-3,6,9-10H2,1H3
InChIKeyKNWDAIQGEZSIAL-UHFFFAOYSA-N
XLogP6.40
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.75
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[[5-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]methyl]pyrrolidin-2-one
CID 146934406
1-[[5-[3-(Hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]methyl]pyrrolidin-2-one
CID 153337834
4-[[5-[3-(Hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]methyl]morpholin-3-one
CID 156294029
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
N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
CID 158781930
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
1-[[5-[5-(Hydroxymethyl)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one
CID 166563764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)nc2)c1CO.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCCC3=O)cc2)c1CO.
What is the InChIKey of 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?
The InChIKey is KNWDAIQGEZSIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C18H18F3N3O2/c1-13-10-17(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;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/h2-5,10,26H,6-9,11-12H2,1H3;4-5,7-8,25H,2-3,6,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 759.75 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153337814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).