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

C25H34F6N2O2 — CID 58654144

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58654144) 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-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 58654144
• 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-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CC1COCCC1N(C)[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
• InChI: InChI=1S/C25H34F6N2O2/c1-15(2)23(7-5-20(12-23)33(4)21-6-8-35-14-16(21)3)22(34)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16,20-21H,5-8,12-14H2,1-4H3,(H,32,34)/t16?,20-,21?,23+/m1/s1
• InChIKey: BCAXKBQACOPAEJ-RWHFDGEISA-N
• XLogP: 5.89
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• 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	5.89
H-Bond Donors ≤ 5	1
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-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 58654144) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-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-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is CC1COCCC1N(C)[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.

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

The InChIKey is BCAXKBQACOPAEJ-RWHFDGEISA-N. The full InChI is InChI=1S/C25H34F6N2O2/c1-15(2)23(7-5-20(12-23)33(4)21-6-8-35-14-16(21)3)22(34)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16,20-21H,5-8,12-14H2,1-4H3,(H,32,34)/t16?,20-,21?,23+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 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-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58654144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).