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

C33H38FN3O2 — CID 53324975

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C)c2)CC1
InChIInChI=1S/C33H38FN3O2/c1-24-8-7-11-28(20-24)33(31(39)36(3)22-26-12-14-30(34)15-13-26)21-29(33)23-37-18-16-32(17-19-37,35-25(2)38)27-9-5-4-6-10-27/h4-15,20,29H,16-19,21-23H2,1-3H3,(H,35,38)/t29-,33+/m0/s1
InChIKeyQLRCKWYTUWTCTQ-RYCFQHDISA-N
MW527.68 g/mol
LogP5.18
Rot. Bonds8

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

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-(3-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 53324975) has the molecular formula C33H38FN3O2 and a molecular weight of 527.68 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-methylphenyl)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-methylphenyl)cyclopropane-1-carboxamide
PubChem CID53324975
Molecular FormulaC33H38FN3O2
Molecular Weight527.68 g/mol
Exact Mass527.29
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C)c2)CC1
InChIInChI=1S/C33H38FN3O2/c1-24-8-7-11-28(20-24)33(31(39)36(3)22-26-12-14-30(34)15-13-26)21-29(33)23-37-18-16-32(17-19-37,35-25(2)38)27-9-5-4-6-10-27/h4-15,20,29H,16-19,21-23H2,1-3H3,(H,35,38)/t29-,33+/m0/s1
InChIKeyQLRCKWYTUWTCTQ-RYCFQHDISA-N
XLogP5.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 55.18
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-methylphenyl)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-methylphenyl)cyclopropane-1-carboxamide (CID 53324975) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-(3-methylphenyl)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-methylphenyl)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-methylphenyl)cyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C)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-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is QLRCKWYTUWTCTQ-RYCFQHDISA-N. The full InChI is InChI=1S/C33H38FN3O2/c1-24-8-7-11-28(20-24)33(31(39)36(3)22-26-12-14-30(34)15-13-26)21-29(33)23-37-18-16-32(17-19-37,35-25(2)38)27-9-5-4-6-10-27/h4-15,20,29H,16-19,21-23H2,1-3H3,(H,35,38)/t29-,33+/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-methylphenyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-(3-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 527.68 g/mol, XLogP of 5.18, 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-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 53324975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).