4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide

C27H27ClFN3O3 — CID 149266683

IUPAC4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(CO)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C27H27ClFN3O3/c28-24-16-23(10-11-25(24)29)32(18-21-6-8-22(9-7-21)26(34)19-33)27(35)31-14-12-30(13-15-31)17-20-4-2-1-3-5-20/h1-11,16,33H,12-15,17-19H2
InChIKeyXQGVMSTYMVCDRC-UHFFFAOYSA-N
MW495.98 g/mol
LogP4.60
Rot. Bonds7

About 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide

4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 149266683) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID149266683
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC Name4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(CO)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C27H27ClFN3O3/c28-24-16-23(10-11-25(24)29)32(18-21-6-8-22(9-7-21)26(34)19-33)27(35)31-14-12-30(13-15-31)17-20-4-2-1-3-5-20/h1-11,16,33H,12-15,17-19H2
InChIKeyXQGVMSTYMVCDRC-UHFFFAOYSA-N
XLogP4.60
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 167638373
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439
N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
CID 158407444
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide (CID 149266683) is 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide is O=C(CO)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is XQGVMSTYMVCDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c28-24-16-23(10-11-25(24)29)32(18-21-6-8-22(9-7-21)26(34)19-33)27(35)31-14-12-30(13-15-31)17-20-4-2-1-3-5-20/h1-11,16,33H,12-15,17-19H2.
What are the key properties of 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 495.98 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 149266683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).