cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C33H35F4N3O2 — CID 53319707

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 53319707) has the molecular formula C33H35F4N3O2 and a molecular weight of 581.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 53319707
• Molecular Formula: C33H35F4N3O2
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.27
• IUPAC Name: cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C33H35F4N3O2/c1-23(41)38-31(25-6-4-3-5-7-25)16-18-40(19-17-31)22-28-20-32(28,26-10-12-27(13-11-26)33(35,36)37)30(42)39(2)21-24-8-14-29(34)15-9-24/h3-15,28H,16-22H2,1-2H3,(H,38,41)/t28-,32+/m0/s1
• InChIKey: PMCMZVCDFBQLGH-GMCHKSTQSA-N
• XLogP: 5.89
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 53319707) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is PMCMZVCDFBQLGH-GMCHKSTQSA-N. The full InChI is InChI=1S/C33H35F4N3O2/c1-23(41)38-31(25-6-4-3-5-7-25)16-18-40(19-17-31)22-28-20-32(28,26-10-12-27(13-11-26)33(35,36)37)30(42)39(2)21-24-8-14-29(34)15-9-24/h3-15,28H,16-22H2,1-2H3,(H,38,41)/t28-,32+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53319707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).