3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C37H39F3N4O4S — CID 67383485

About 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 67383485) has the molecular formula C37H39F3N4O4S and a molecular weight of 692.80 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• PubChem CID: 67383485
• Molecular Formula: C37H39F3N4O4S
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.26
• IUPAC Name: 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CC[C@@H](O)C4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2c1
• InChI: InChI=1S/C37H39F3N4O4S/c1-49(47,48)29-10-11-32-30(21-29)33(35(46)42-36(15-16-36)25-7-3-2-4-8-25)31(34(41-32)24-6-5-9-26(20-24)37(38,39)40)23-43-17-12-27(13-18-43)44-19-14-28(45)22-44/h2-11,20-21,27-28,45H,12-19,22-23H2,1H3,(H,42,46)/t28-/m1/s1
• InChIKey: DGCGJJPQKNJMLQ-MUUNZHRXSA-N
• XLogP: 5.77
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The IUPAC name of 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 67383485) is 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

What is the SMILES notation for 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The canonical SMILES for 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CC[C@@H](O)C4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2c1.

What is the InChIKey of 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The InChIKey is DGCGJJPQKNJMLQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H39F3N4O4S/c1-49(47,48)29-10-11-32-30(21-29)33(35(46)42-36(15-16-36)25-7-3-2-4-8-25)31(34(41-32)24-6-5-9-26(20-24)37(38,39)40)23-43-17-12-27(13-18-43)44-19-14-28(45)22-44/h2-11,20-21,27-28,45H,12-19,22-23H2,1H3,(H,42,46)/t28-/m1/s1.

What are the key properties of 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 692.80 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 67383485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).