3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide

C25H22ClFN2O3 — CID 138554359

IUPAC3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide
SMILESCC1(O)CC(C(=O)Nc2ccc(F)cc2)(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C25H22ClFN2O3/c1-24(32)14-25(15-24,23(31)29-21-11-7-19(27)8-12-21)17-5-9-20(10-6-17)28-22(30)16-3-2-4-18(26)13-16/h2-13,32H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyMJTXHBRYSNTECC-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.15
Rot. Bonds5

About 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide

3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide (PubChem CID 138554359) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide
PubChem CID138554359
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide
SMILESCC1(O)CC(C(=O)Nc2ccc(F)cc2)(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C25H22ClFN2O3/c1-24(32)14-25(15-24,23(31)29-21-11-7-19(27)8-12-21)17-5-9-20(10-6-17)28-22(30)16-3-2-4-18(26)13-16/h2-13,32H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyMJTXHBRYSNTECC-UHFFFAOYSA-N
XLogP5.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-[1-(ethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821535
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
N-[4-[1-[(2-amino-5-chloro-3-pyridinyl)carbamoyl]-3,3-difluorocyclobutyl]phenyl]-3-chlorobenzamide
CID 137463980
3-chloro-N-[4-[1-[(2-ethoxycyclopropyl)carbamoyl]-3,3-difluorocyclobutyl]phenyl]benzamide
CID 138543839
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide
CID 138543845
N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]-3,4-difluorobenzamide
CID 138543815
3-chloro-N-[4-[1-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamoyl]cyclobutyl]phenyl]benzamide
CID 155074435
3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 170106617
N-[4-[(3-chlorobenzoyl)amino]phenyl]-2,6-dimethoxybenzamide
CID 22775702
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
N-(3-acetylphenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 110439190

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide (CID 138554359) is 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide is CC1(O)CC(C(=O)Nc2ccc(F)cc2)(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1.
What is the InChIKey of 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide?
The InChIKey is MJTXHBRYSNTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-24(32)14-25(15-24,23(31)29-21-11-7-19(27)8-12-21)17-5-9-20(10-6-17)28-22(30)16-3-2-4-18(26)13-16/h2-13,32H,14-15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide?
3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide has a molecular weight of 452.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide is sourced from PubChem (CID 138554359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).