trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

C27H30F6N2O2 — CID 44573569

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573569) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 44573569
• Molecular Formula: C27H30F6N2O2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-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](NC2CCOc3ccccc32)C1
• InChI: InChI=1S/C27H30F6N2O2/c1-16(2)25(9-7-20(14-25)35-22-8-10-37-23-6-4-3-5-21(22)23)24(36)34-15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h3-6,11-13,16,20,22,35H,7-10,14-15H2,1-2H3,(H,34,36)/t20-,22?,25+/m1/s1
• InChIKey: XPNTZDKIYNVUSU-NSULSOORSA-N
• XLogP: 6.65
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	6.65
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-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573569) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

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

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-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](NC2CCOc3ccccc32)C1.

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

The InChIKey is XPNTZDKIYNVUSU-NSULSOORSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-16(2)25(9-7-20(14-25)35-22-8-10-37-23-6-4-3-5-21(22)23)24(36)34-15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h3-6,11-13,16,20,22,35H,7-10,14-15H2,1-2H3,(H,34,36)/t20-,22?,25+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 6.65, 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-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).