2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide

C26H26ClFN4O2 — CID 50783204

IUPAC2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)Nc1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCCC1
InChIInChI=1S/C26H26ClFN4O2/c27-22-7-3-2-6-21(22)25(33)30-20-12-13-24(32-14-4-1-5-15-32)23(16-20)31-26(34)29-17-18-8-10-19(28)11-9-18/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,30,33)(H2,29,31,34)
InChIKeyVUNCSSJZHCNPRK-UHFFFAOYSA-N
MW480.97 g/mol
LogP6.04
Rot. Bonds6

About 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide

2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide (PubChem CID 50783204) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
PubChem CID50783204
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)Nc1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCCC1
InChIInChI=1S/C26H26ClFN4O2/c27-22-7-3-2-6-21(22)25(33)30-20-12-13-24(32-14-4-1-5-15-32)23(16-20)31-26(34)29-17-18-8-10-19(28)11-9-18/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,30,33)(H2,29,31,34)
InChIKeyVUNCSSJZHCNPRK-UHFFFAOYSA-N
XLogP6.04
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065628
2-chloro-N-[3-[(3-methoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326591
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide (CID 50783204) is 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide is O=C(NCc1ccc(F)cc1)Nc1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCCC1.
What is the InChIKey of 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The InChIKey is VUNCSSJZHCNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c27-22-7-3-2-6-21(22)25(33)30-20-12-13-24(32-14-4-1-5-15-32)23(16-20)31-26(34)29-17-18-8-10-19(28)11-9-18/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,30,33)(H2,29,31,34).
What are the key properties of 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide has a molecular weight of 480.97 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide is sourced from PubChem (CID 50783204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).