N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide

C27H34F6N4O — CID 10076068

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 10076068) has the molecular formula C27H34F6N4O and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 10076068
• Molecular Formula: C27H34F6N4O
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.26
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CC1CN(C2CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)CCC1n1cccn1
• InChI: InChI=1S/C27H34F6N4O/c1-17(2)25(7-5-22(14-25)36-10-6-23(18(3)16-36)37-9-4-8-35-37)24(38)34-15-19-11-20(26(28,29)30)13-21(12-19)27(31,32)33/h4,8-9,11-13,17-18,22-23H,5-7,10,14-16H2,1-3H3,(H,34,38)
• InChIKey: RMKKFQIKHYJVPS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide (CID 10076068) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide is CC1CN(C2CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)CCC1n1cccn1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is RMKKFQIKHYJVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F6N4O/c1-17(2)25(7-5-22(14-25)36-10-6-23(18(3)16-36)37-9-4-8-35-37)24(38)34-15-19-11-20(26(28,29)30)13-21(12-19)27(31,32)33/h4,8-9,11-13,17-18,22-23H,5-7,10,14-16H2,1-3H3,(H,34,38).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10076068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).