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

C23H29F7N2O2 — CID 44593564

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44593564) has the molecular formula C23H29F7N2O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-fluorooxan-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-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 44593564
• Molecular Formula: C23H29F7N2O2
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.21
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-fluorooxan-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](NC2CCOCC2F)C1
• InChI: InChI=1S/C23H29F7N2O2/c1-13(2)21(5-3-17(10-21)32-19-4-6-34-12-18(19)24)20(33)31-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,32H,3-6,10-12H2,1-2H3,(H,31,33)/t17-,18?,19?,21+/m1/s1
• InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
• XLogP: 5.25
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	5.25
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-fluorooxan-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-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 44593564) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-fluorooxan-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-fluorooxan-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-fluorooxan-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](NC2CCOCC2F)C1.

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

The InChIKey is YWPTTYPLPQAACL-HZGZPEGRSA-N. The full InChI is InChI=1S/C23H29F7N2O2/c1-13(2)21(5-3-17(10-21)32-19-4-6-34-12-18(19)24)20(33)31-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,32H,3-6,10-12H2,1-2H3,(H,31,33)/t17-,18?,19?,21+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 5.25, 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-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44593564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).