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

C25H34F6N2O2 — CID 44573651

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573651) has the molecular formula C25H34F6N2O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 44573651
• Molecular Formula: C25H34F6N2O2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.25
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-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](NC2CCOCC2(C)C)C1
• InChI: InChI=1S/C25H34F6N2O2/c1-15(2)23(7-5-19(12-23)33-20-6-8-35-14-22(20,3)4)21(34)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h9-11,15,19-20,33H,5-8,12-14H2,1-4H3,(H,32,34)/t19-,20?,23+/m1/s1
• InChIKey: MKWXOPNMYPINDJ-HUJVSABWSA-N
• XLogP: 5.94
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
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-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573651) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-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-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-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](NC2CCOCC2(C)C)C1.

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

The InChIKey is MKWXOPNMYPINDJ-HUJVSABWSA-N. The full InChI is InChI=1S/C25H34F6N2O2/c1-15(2)23(7-5-19(12-23)33-20-6-8-35-14-22(20,3)4)21(34)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h9-11,15,19-20,33H,5-8,12-14H2,1-4H3,(H,32,34)/t19-,20?,23+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.94, 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-[(3,3-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).