trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide

C31H31F7N2O — CID 11478748

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 11478748) has the molecular formula C31H31F7N2O and a molecular weight of 580.59 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 11478748
• Molecular Formula: C31H31F7N2O
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.23
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCc2ccc(-c3ccc(F)cc3)cc2)C1
• InChI: InChI=1S/C31H31F7N2O/c1-19(2)29(28(41)40-18-21-13-24(30(33,34)35)15-25(14-21)31(36,37)38)12-11-27(16-29)39-17-20-3-5-22(6-4-20)23-7-9-26(32)10-8-23/h3-10,13-15,19,27,39H,11-12,16-18H2,1-2H3,(H,40,41)/t27-,29+/m1/s1
• InChIKey: OFGBEBWQFLKEIC-PXJZQJOASA-N
• XLogP: 8.13
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 11478748) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCc2ccc(-c3ccc(F)cc3)cc2)C1.

What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is OFGBEBWQFLKEIC-PXJZQJOASA-N. The full InChI is InChI=1S/C31H31F7N2O/c1-19(2)29(28(41)40-18-21-13-24(30(33,34)35)15-25(14-21)31(36,37)38)12-11-27(16-29)39-17-20-3-5-22(6-4-20)23-7-9-26(32)10-8-23/h3-10,13-15,19,27,39H,11-12,16-18H2,1-2H3,(H,40,41)/t27-,29+/m1/s1.

What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide?

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 11478748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).