trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide

C28H34F6N2O4 — CID 11490080

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide (PubChem CID 11490080) has the molecular formula C28H34F6N2O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide
• PubChem CID: 11490080
• Molecular Formula: C28H34F6N2O4
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.24
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide
• SMILES: COc1cc(CN[C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)cc(OC)c1OC
• InChI: InChI=1S/C28H34F6N2O4/c1-16(2)26(25(37)36-15-17-8-19(27(29,30)31)12-20(9-17)28(32,33)34)7-6-21(13-26)35-14-18-10-22(38-3)24(40-5)23(11-18)39-4/h8-12,16,21,35H,6-7,13-15H2,1-5H3,(H,36,37)/t21-,26+/m1/s1
• InChIKey: IRQGFXPIAMOMLI-RLWLMLJZSA-N
• XLogP: 6.35
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide (CID 11490080) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide is COc1cc(CN[C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)cc(OC)c1OC.

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

The InChIKey is IRQGFXPIAMOMLI-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H34F6N2O4/c1-16(2)26(25(37)36-15-17-8-19(27(29,30)31)12-20(9-17)28(32,33)34)7-6-21(13-26)35-14-18-10-22(38-3)24(40-5)23(11-18)39-4/h8-12,16,21,35H,6-7,13-15H2,1-5H3,(H,36,37)/t21-,26+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide has a molecular weight of 576.58 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide is sourced from PubChem (CID 11490080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).