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

C26H34F6N2O2 — CID 10052388

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 10052388) has the molecular formula C26H34F6N2O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 10052388
• Molecular Formula: C26H34F6N2O2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.25
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-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](NC2CCOCC2C2CC2)C1
• InChI: InChI=1S/C26H34F6N2O2/c1-15(2)24(7-5-20(12-24)34-22-6-8-36-14-21(22)17-3-4-17)23(35)33-13-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h9-11,15,17,20-22,34H,3-8,12-14H2,1-2H3,(H,33,35)/t20-,21?,22?,24+/m1/s1
• InChIKey: UREWEIQWMRXCFY-BSYXDCGDSA-N
• XLogP: 5.94
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.94
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-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 10052388) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-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-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-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](NC2CCOCC2C2CC2)C1.

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

The InChIKey is UREWEIQWMRXCFY-BSYXDCGDSA-N. The full InChI is InChI=1S/C26H34F6N2O2/c1-15(2)24(7-5-20(12-24)34-22-6-8-36-14-21(22)17-3-4-17)23(35)33-13-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h9-11,15,17,20-22,34H,3-8,12-14H2,1-2H3,(H,33,35)/t20-,21?,22?,24+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.94, 7 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-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10052388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).