trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide

C28H29F6N3O — CID 72703069

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 72703069) has the molecular formula C28H29F6N3O and a molecular weight of 537.55 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 72703069
• Molecular Formula: C28H29F6N3O
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.22
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-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](NC2CCc3ccc(C#N)cc32)C1
• InChI: InChI=1S/C28H29F6N3O/c1-16(2)26(8-7-22(13-26)37-24-6-5-19-4-3-17(14-35)11-23(19)24)25(38)36-15-18-9-20(27(29,30)31)12-21(10-18)28(32,33)34/h3-4,9-12,16,22,24,37H,5-8,13,15H2,1-2H3,(H,36,38)/t22-,24?,26+/m1/s1
• InChIKey: TUFZNOMZDHYLSU-OVQDZVAUSA-N
• XLogP: 6.68
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 72703069) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-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](NC2CCc3ccc(C#N)cc32)C1.

What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is TUFZNOMZDHYLSU-OVQDZVAUSA-N. The full InChI is InChI=1S/C28H29F6N3O/c1-16(2)26(8-7-22(13-26)37-24-6-5-19-4-3-17(14-35)11-23(19)24)25(38)36-15-18-9-20(27(29,30)31)12-21(10-18)28(32,33)34/h3-4,9-12,16,22,24,37H,5-8,13,15H2,1-2H3,(H,36,38)/t22-,24?,26+/m1/s1.

What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 6.68, 6 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-[(6-cyano-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 72703069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).