4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C37H31F6N5O3 — CID 162613135

IUPAC4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(CC2CCN(Cc3ccc(-c4nc(C(F)(F)F)ccc4CO)cc3)C2=O)cc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C37H31F6N5O3/c38-36(39,40)30-12-11-27(21-49)33(45-30)24-7-3-23(4-8-24)20-48-15-13-26(35(48)51)16-28-17-31(37(41,42)43)46-34(29(28)18-44)25-9-5-22(6-10-25)19-47-14-1-2-32(47)50/h3-12,17,26,49H,1-2,13-16,19-21H2
InChIKeyCCYIHSZAAWZZQV-UHFFFAOYSA-N
MW707.68 g/mol
LogP6.93
Rot. Bonds9

About 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 162613135) has the molecular formula C37H31F6N5O3 and a molecular weight of 707.68 g/mol. Its IUPAC name is 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID162613135
Molecular FormulaC37H31F6N5O3
Molecular Weight707.68 g/mol
Exact Mass707.23
IUPAC Name4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(CC2CCN(Cc3ccc(-c4nc(C(F)(F)F)ccc4CO)cc3)C2=O)cc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C37H31F6N5O3/c38-36(39,40)30-12-11-27(21-49)33(45-30)24-7-3-23(4-8-24)20-48-15-13-26(35(48)51)16-28-17-31(37(41,42)43)46-34(29(28)18-44)25-9-5-22(6-10-25)19-47-14-1-2-32(47)50/h3-12,17,26,49H,1-2,13-16,19-21H2
InChIKeyCCYIHSZAAWZZQV-UHFFFAOYSA-N
XLogP6.93
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.68
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

1-[[4-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]piperidin-2-one
CID 157436234
1-[[5-[3-(fluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one
CID 150865528
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615510
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
1-[[5-[3-(fluoromethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidin-2-one
CID 151000809
1-[[4-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]pyrrolidin-2-one
CID 24952307
N-cyclopropyl-N-ethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 86922752
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
CID 11195559
1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one
CID 159415852
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 162613135) is 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(CC2CCN(Cc3ccc(-c4nc(C(F)(F)F)ccc4CO)cc3)C2=O)cc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CCYIHSZAAWZZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F6N5O3/c38-36(39,40)30-12-11-27(21-49)33(45-30)24-7-3-23(4-8-24)20-48-15-13-26(35(48)51)16-28-17-31(37(41,42)43)46-34(29(28)18-44)25-9-5-22(6-10-25)19-47-14-1-2-32(47)50/h3-12,17,26,49H,1-2,13-16,19-21H2.
What are the key properties of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 707.68 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 162613135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).