cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

C32H35ClFN3O2 — CID 11526802

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H35ClFN3O2/c1-23(38)35-31(25-6-4-3-5-7-25)16-18-37(19-17-31)22-27-20-32(27,26-10-12-28(33)13-11-26)30(39)36(2)21-24-8-14-29(34)15-9-24/h3-15,27H,16-22H2,1-2H3,(H,35,38)/t27-,32+/m0/s1
InChIKeyUJMRCKFCSDQECV-QVWWMRLHSA-N
MW548.10 g/mol
LogP5.52
Rot. Bonds8

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

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 11526802) has the molecular formula C32H35ClFN3O2 and a molecular weight of 548.10 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID11526802
Molecular FormulaC32H35ClFN3O2
Molecular Weight548.10 g/mol
Exact Mass547.24
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H35ClFN3O2/c1-23(38)35-31(25-6-4-3-5-7-25)16-18-37(19-17-31)22-27-20-32(27,26-10-12-28(33)13-11-26)30(39)36(2)21-24-8-14-29(34)15-9-24/h3-15,27H,16-22H2,1-2H3,(H,35,38)/t27-,32+/m0/s1
InChIKeyUJMRCKFCSDQECV-QVWWMRLHSA-N
XLogP5.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.10
LogP ≤ 55.52
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]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 11526802) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is UJMRCKFCSDQECV-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H35ClFN3O2/c1-23(38)35-31(25-6-4-3-5-7-25)16-18-37(19-17-31)22-27-20-32(27,26-10-12-28(33)13-11-26)30(39)36(2)21-24-8-14-29(34)15-9-24/h3-15,27H,16-22H2,1-2H3,(H,35,38)/t27-,32+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 548.10 g/mol, XLogP of 5.52, 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]-1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 11526802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).