acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane

C25H34F6N2O2 — CID 142976775

About acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane

acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane (PubChem CID 142976775) has the molecular formula C25H34F6N2O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane.

Molecular Properties

• Compound Name: acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
• PubChem CID: 142976775
• Molecular Formula: C25H34F6N2O2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.25
• IUPAC Name: acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
• SMILES: C#C.CCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](NC2CCOCC2)C1
• InChI: InChI=1S/C20H24F6N2O2.C3H8.C2H2/c21-19(22,23)14-7-12(8-15(10-14)20(24,25)26)11-27-18(29)13-1-2-17(9-13)28-16-3-5-30-6-4-16;1-3-2;1-2/h7-8,10,13,16-17,28H,1-6,9,11H2,(H,27,29);3H2,1-2H3;1-2H/t13-,17+;;/m0../s1
• InChIKey: NPHYLMJBEVFLPA-YUANJJMISA-N
• XLogP: 5.94
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• 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

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane?

The IUPAC name of acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane (CID 142976775) is acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane.

What is the SMILES notation for acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane?

The canonical SMILES for acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane is C#C.CCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](NC2CCOCC2)C1.

What is the InChIKey of acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane?

The InChIKey is NPHYLMJBEVFLPA-YUANJJMISA-N. The full InChI is InChI=1S/C20H24F6N2O2.C3H8.C2H2/c21-19(22,23)14-7-12(8-15(10-14)20(24,25)26)11-27-18(29)13-1-2-17(9-13)28-16-3-5-30-6-4-16;1-3-2;1-2/h7-8,10,13,16-17,28H,1-6,9,11H2,(H,27,29);3H2,1-2H3;1-2H/t13-,17+;;/m0../s1.

What are the key properties of acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane?

acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane has a molecular weight of 508.55 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane is sourced from PubChem (CID 142976775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).