N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide

C26H25ClF2N2O3 — CID 135306708

IUPACN-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
SMILESCc1cccc(Cl)c1N(C)C(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)C(C)O)cc2)cc1
InChIInChI=1S/C26H25ClF2N2O3/c1-16-5-4-6-22(27)24(16)31(3)25(34)19-9-13-21(14-10-19)30-23(33)15-18-7-11-20(12-8-18)26(28,29)17(2)32/h4-14,17,32H,15H2,1-3H3,(H,30,33)
InChIKeyYTJUPQFDFNMRGI-UHFFFAOYSA-N
MW486.95 g/mol
LogP5.58
Rot. Bonds7

About N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide

N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide (PubChem CID 135306708) has the molecular formula C26H25ClF2N2O3 and a molecular weight of 486.95 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
PubChem CID135306708
Molecular FormulaC26H25ClF2N2O3
Molecular Weight486.95 g/mol
Exact Mass486.15
IUPAC NameN-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
SMILESCc1cccc(Cl)c1N(C)C(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)C(C)O)cc2)cc1
InChIInChI=1S/C26H25ClF2N2O3/c1-16-5-4-6-22(27)24(16)31(3)25(34)19-9-13-21(14-10-19)30-23(33)15-18-7-11-20(12-8-18)26(28,29)17(2)32/h4-14,17,32H,15H2,1-3H3,(H,30,33)
InChIKeyYTJUPQFDFNMRGI-UHFFFAOYSA-N
XLogP5.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]acetyl]amino]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 135306711
4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide
CID 126649580
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
CID 135306696
N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
CID 158434636
4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 157103639
N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126529122
N-[4-[3-[1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 146440995
[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135306673
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940
2-[4-[[2-(2,6-dichlorophenyl)acetyl]amino]phenyl]-N-methylacetamide
CID 134062889

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide (CID 135306708) is N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide is Cc1cccc(Cl)c1N(C)C(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)C(C)O)cc2)cc1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is YTJUPQFDFNMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O3/c1-16-5-4-6-22(27)24(16)31(3)25(34)19-9-13-21(14-10-19)30-23(33)15-18-7-11-20(12-8-18)26(28,29)17(2)32/h4-14,17,32H,15H2,1-3H3,(H,30,33).
What are the key properties of N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 486.95 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 135306708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).