N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide

C27H26ClF2NO3 — CID 158434636

IUPACN-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
SMILESCc1cc(Cl)ccc1N(C)C(=O)c1ccc(CC(=O)Cc2ccc(C(F)(F)C(C)O)cc2)cc1
InChIInChI=1S/C27H26ClF2NO3/c1-17-14-23(28)12-13-25(17)31(3)26(34)21-8-4-19(5-9-21)15-24(33)16-20-6-10-22(11-7-20)27(29,30)18(2)32/h4-14,18,32H,15-16H2,1-3H3
InChIKeyHCBPQBKKDHUHSN-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.75
Rot. Bonds8

About N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide

N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide (PubChem CID 158434636) has the molecular formula C27H26ClF2NO3 and a molecular weight of 485.96 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
PubChem CID158434636
Molecular FormulaC27H26ClF2NO3
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC NameN-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
SMILESCc1cc(Cl)ccc1N(C)C(=O)c1ccc(CC(=O)Cc2ccc(C(F)(F)C(C)O)cc2)cc1
InChIInChI=1S/C27H26ClF2NO3/c1-17-14-23(28)12-13-25(17)31(3)26(34)21-8-4-19(5-9-21)15-24(33)16-20-6-10-22(11-7-20)27(29,30)18(2)32/h4-14,18,32H,15-16H2,1-3H3
InChIKeyHCBPQBKKDHUHSN-UHFFFAOYSA-N
XLogP5.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 157103639
4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide
CID 126649580
N-(2-chloro-4-methylphenyl)-4-[3-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
CID 146841030
4-[[2-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]acetyl]amino]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 135306711
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
CID 135306696
4-[3-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 147984854
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 91020415
N-(2,4-dichlorophenyl)-N-propan-2-yl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 15986765
2-(4-chlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)acetamide
CID 115884674
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide (CID 158434636) is N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide is Cc1cc(Cl)ccc1N(C)C(=O)c1ccc(CC(=O)Cc2ccc(C(F)(F)C(C)O)cc2)cc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide?
The InChIKey is HCBPQBKKDHUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2NO3/c1-17-14-23(28)12-13-25(17)31(3)26(34)21-8-4-19(5-9-21)15-24(33)16-20-6-10-22(11-7-20)27(29,30)18(2)32/h4-14,18,32H,15-16H2,1-3H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide?
N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide has a molecular weight of 485.96 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide is sourced from PubChem (CID 158434636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).