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

C27H33F6N3O — CID 11214704

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 11214704) has the molecular formula C27H33F6N3O and a molecular weight of 529.57 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 11214704
• Molecular Formula: C27H33F6N3O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.25
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)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(N(C)C)cc2)C1
• InChI: InChI=1S/C27H33F6N3O/c1-17(2)25(10-9-22(14-25)34-15-18-5-7-23(8-6-18)36(3)4)24(37)35-16-19-11-20(26(28,29)30)13-21(12-19)27(31,32)33/h5-8,11-13,17,22,34H,9-10,14-16H2,1-4H3,(H,35,37)/t22-,25+/m1/s1
• InChIKey: SOVUKGXMOCBFQJ-RDGATRHJSA-N
• XLogP: 6.39
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 11214704) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)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-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)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(N(C)C)cc2)C1.

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

The InChIKey is SOVUKGXMOCBFQJ-RDGATRHJSA-N. The full InChI is InChI=1S/C27H33F6N3O/c1-17(2)25(10-9-22(14-25)34-15-18-5-7-23(8-6-18)36(3)4)24(37)35-16-19-11-20(26(28,29)30)13-21(12-19)27(31,32)33/h5-8,11-13,17,22,34H,9-10,14-16H2,1-4H3,(H,35,37)/t22-,25+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 11214704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).