N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide

C30H31F6N3O2 — CID 87607480

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide (PubChem CID 87607480) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 87607480
• Molecular Formula: C30H31F6N3O2
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide
• SMILES: Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNCC2)cc2[nH]c(=O)ccc12
• InChI: InChI=1S/C30H31F6N3O2/c1-18-10-20(13-25-24(18)4-5-26(40)38-25)16-39(27(41)28(15-19-2-3-19)6-8-37-9-7-28)17-21-11-22(29(31,32)33)14-23(12-21)30(34,35)36/h4-5,10-14,19,37H,2-3,6-9,15-17H2,1H3,(H,38,40)
• InChIKey: KUBXEALOACHLKF-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide (CID 87607480) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide is Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNCC2)cc2[nH]c(=O)ccc12.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide?

The InChIKey is KUBXEALOACHLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c1-18-10-20(13-25-24(18)4-5-26(40)38-25)16-39(27(41)28(15-19-2-3-19)6-8-37-9-7-28)17-21-11-22(29(31,32)33)14-23(12-21)30(34,35)36/h4-5,10-14,19,37H,2-3,6-9,15-17H2,1H3,(H,38,40).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide has a molecular weight of 579.59 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 87607480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).