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

C37H33F6N5O3 — CID 153337801

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

1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 153337801) has the molecular formula C37H33F6N5O3 and a molecular weight of 709.69 g/mol. Its IUPAC name is 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 153337801
• Molecular Formula: C37H33F6N5O3
• Molecular Weight: 709.69 g/mol
• Exact Mass: 709.25
• IUPAC Name: 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)cc2)c1C#N.O=C1CCCN1Cc1ccc(-c2nc(C(F)(F)F)ccc2CO)cc1
• InChI: InChI=1S/C19H16F3N3O.C18H17F3N2O2/c1-12-9-16(19(20,21)22)24-18(15(12)10-23)14-6-4-13(5-7-14)11-25-8-2-3-17(25)26;19-18(20,21)15-8-7-14(11-24)17(22-15)13-5-3-12(4-6-13)10-23-9-1-2-16(23)25/h4-7,9H,2-3,8,11H2,1H3;3-8,24H,1-2,9-11H2
• InChIKey: ZHOMHJKBBBEXKP-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 110.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.69
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 153337801) is 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCC3=O)cc2)c1C#N.O=C1CCCN1Cc1ccc(-c2nc(C(F)(F)F)ccc2CO)cc1.

What is the InChIKey of 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is ZHOMHJKBBBEXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O.C18H17F3N2O2/c1-12-9-16(19(20,21)22)24-18(15(12)10-23)14-6-4-13(5-7-14)11-25-8-2-3-17(25)26;19-18(20,21)15-8-7-14(11-24)17(22-15)13-5-3-12(4-6-13)10-23-9-1-2-16(23)25/h4-7,9H,2-3,8,11H2,1H3;3-8,24H,1-2,9-11H2.

What are the key properties of 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?

1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 709.69 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 153337801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).