2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide

C30H33ClFN3O — CID 142777919

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CC1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H33ClFN3O/c31-27-10-8-25(9-11-27)30(29(36)33-15-14-23-6-12-28(32)13-7-23)20-26(30)22-35-18-16-34(17-19-35)21-24-4-2-1-3-5-24/h1-13,26H,14-22H2,(H,33,36)
InChIKeyMVVZZFSGGHUGPZ-UHFFFAOYSA-N
MW506.07 g/mol
LogP4.91
Rot. Bonds9

About 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide

2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 142777919) has the molecular formula C30H33ClFN3O and a molecular weight of 506.07 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID142777919
Molecular FormulaC30H33ClFN3O
Molecular Weight506.07 g/mol
Exact Mass505.23
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CC1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H33ClFN3O/c31-27-10-8-25(9-11-27)30(29(36)33-15-14-23-6-12-28(32)13-7-23)20-26(30)22-35-18-16-34(17-19-35)21-24-4-2-1-3-5-24/h1-13,26H,14-22H2,(H,33,36)
InChIKeyMVVZZFSGGHUGPZ-UHFFFAOYSA-N
XLogP4.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777844
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775190
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183
1-phenyl-N-(2-phenylethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 142777853
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777885
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906
1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 11762084
cis-(1S,2R)-2-[[4-(2-acetamido-5-fluorophenyl)piperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777847
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
CID 109026849

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide (CID 142777919) is 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide is O=C(NCCc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CC1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is MVVZZFSGGHUGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O/c31-27-10-8-25(9-11-27)30(29(36)33-15-14-23-6-12-28(32)13-7-23)20-26(30)22-35-18-16-34(17-19-35)21-24-4-2-1-3-5-24/h1-13,26H,14-22H2,(H,33,36).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 506.07 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142777919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).