4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide

C23H22ClFN4O — CID 56672635

IUPAC4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H22ClFN4O/c24-18-8-9-20(21(25)15-18)22(17-5-4-10-26-16-17)28-11-13-29(14-12-28)23(30)27-19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2,(H,27,30)
InChIKeyRTKLKJFACGWOBY-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.81
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 56672635) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID56672635
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H22ClFN4O/c24-18-8-9-20(21(25)15-18)22(17-5-4-10-26-16-17)28-11-13-29(14-12-28)23(30)27-19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2,(H,27,30)
InChIKeyRTKLKJFACGWOBY-UHFFFAOYSA-N
XLogP4.81
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
CID 56668892
2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine
CID 56676128
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
4-benzhydryl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1358692
4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 56658787
N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
4-[(R)-(4-chlorophenyl)-phenylmethyl]-N-(2-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 92768972
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
4-benzhydryl-N-(2,4,6-trifluorophenyl)piperazine-1-carboxamide
CID 46100869
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide (CID 56672635) is 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is RTKLKJFACGWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c24-18-8-9-20(21(25)15-18)22(17-5-4-10-26-16-17)28-11-13-29(14-12-28)23(30)27-19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2,(H,27,30).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 56672635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).