3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide

C25H19Cl2FN4O2 — CID 33282991

IUPAC3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIInChI=1S/C25H19Cl2FN4O2/c26-18-12-17(13-19(27)14-18)24(33)30-20-6-4-16(5-7-20)25(34)32-10-8-31(9-11-32)23-3-1-2-22(28)21(23)15-29/h1-7,12-14H,8-11H2,(H,30,33)
InChIKeyUKBFFVYTNCIBPE-UHFFFAOYSA-N
MW497.36 g/mol
LogP5.22
Rot. Bonds4

About 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide

3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide (PubChem CID 33282991) has the molecular formula C25H19Cl2FN4O2 and a molecular weight of 497.36 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide
PubChem CID33282991
Molecular FormulaC25H19Cl2FN4O2
Molecular Weight497.36 g/mol
Exact Mass496.09
IUPAC Name3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIInChI=1S/C25H19Cl2FN4O2/c26-18-12-17(13-19(27)14-18)24(33)30-20-6-4-16(5-7-20)25(34)32-10-8-31(9-11-32)23-3-1-2-22(28)21(23)15-29/h1-7,12-14H,8-11H2,(H,30,33)
InChIKeyUKBFFVYTNCIBPE-UHFFFAOYSA-N
XLogP5.22
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile
CID 38617731
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3,5-dichlorobenzamide
CID 119373556
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
3,5-dichloro-N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzamide
CID 97215888
2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38619867
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide (CID 33282991) is 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide is N#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide?
The InChIKey is UKBFFVYTNCIBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2/c26-18-12-17(13-19(27)14-18)24(33)30-20-6-4-16(5-7-20)25(34)32-10-8-31(9-11-32)23-3-1-2-22(28)21(23)15-29/h1-7,12-14H,8-11H2,(H,30,33).
What are the key properties of 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide?
3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide has a molecular weight of 497.36 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 33282991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).