cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C33H35F4N3O2 — CID 53319708

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H35F4N3O2/c1-23(41)38-31(25-7-4-3-5-8-25)15-17-40(18-16-31)22-28-20-32(28,26-9-6-10-27(19-26)33(35,36)37)30(42)39(2)21-24-11-13-29(34)14-12-24/h3-14,19,28H,15-18,20-22H2,1-2H3,(H,38,41)/t28-,32+/m0/s1
InChIKeyLUQLRZHZGXZFIB-GMCHKSTQSA-N
MW581.65 g/mol
LogP5.89
Rot. Bonds8

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 53319708) 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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID53319708
Molecular FormulaC33H35F4N3O2
Molecular Weight581.65 g/mol
Exact Mass581.27
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H35F4N3O2/c1-23(41)38-31(25-7-4-3-5-8-25)15-17-40(18-16-31)22-28-20-32(28,26-9-6-10-27(19-26)33(35,36)37)30(42)39(2)21-24-11-13-29(34)14-12-24/h3-14,19,28H,15-18,20-22H2,1-2H3,(H,38,41)/t28-,32+/m0/s1
InChIKeyLUQLRZHZGXZFIB-GMCHKSTQSA-N
XLogP5.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[3-(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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 53319708) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is LUQLRZHZGXZFIB-GMCHKSTQSA-N. The full InChI is InChI=1S/C33H35F4N3O2/c1-23(41)38-31(25-7-4-3-5-8-25)15-17-40(18-16-31)22-28-20-32(28,26-9-6-10-27(19-26)33(35,36)37)30(42)39(2)21-24-11-13-29(34)14-12-24/h3-14,19,28H,15-18,20-22H2,1-2H3,(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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-[3-(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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53319708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).