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

C27H29ClF6N2O — CID 72703067

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-chloro-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-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 72703067) has the molecular formula C27H29ClF6N2O and a molecular weight of 546.98 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-chloro-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-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 72703067
• Molecular Formula: C27H29ClF6N2O
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.19
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-chloro-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(Cl)cc32)C1
• InChI: InChI=1S/C27H29ClF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-4-17-3-5-20(28)12-22(17)23)24(37)35-14-16-9-18(26(29,30)31)11-19(10-16)27(32,33)34/h3,5,9-12,15,21,23,36H,4,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1
• InChIKey: WADKCQYSBYIOSO-KYPFDINASA-N
• XLogP: 7.47
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	7.47
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-[(6-chloro-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-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 72703067) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-chloro-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-chloro-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-chloro-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(Cl)cc32)C1.

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

The InChIKey is WADKCQYSBYIOSO-KYPFDINASA-N. The full InChI is InChI=1S/C27H29ClF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-4-17-3-5-20(28)12-22(17)23)24(37)35-14-16-9-18(26(29,30)31)11-19(10-16)27(32,33)34/h3,5,9-12,15,21,23,36H,4,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1.

What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-chloro-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-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 546.98 g/mol, XLogP of 7.47, 6 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-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 72703067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).