4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide

C26H25F3N2O3 — CID 126649580

IUPAC4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide
SMILESCc1ccc(F)c(N(C)C(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)O)cc3)cc2)c1
InChIInChI=1S/C26H25F3N2O3/c1-16-4-13-22(27)23(14-16)31(3)25(34)19-7-11-21(12-8-19)30-24(33)15-18-5-9-20(10-6-18)26(28,29)17(2)32/h4-14,17,32H,15H2,1-3H3,(H,30,33)
InChIKeyHGHHKKPTCQVUEN-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.06
Rot. Bonds7

About 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide

4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide (PubChem CID 126649580) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide
PubChem CID126649580
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide
SMILESCc1ccc(F)c(N(C)C(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)O)cc3)cc2)c1
InChIInChI=1S/C26H25F3N2O3/c1-16-4-13-22(27)23(14-16)31(3)25(34)19-7-11-21(12-8-19)30-24(33)15-18-5-9-20(10-6-18)26(28,29)17(2)32/h4-14,17,32H,15H2,1-3H3,(H,30,33)
InChIKeyHGHHKKPTCQVUEN-UHFFFAOYSA-N
XLogP5.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.06
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
N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
CID 135306708
N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
CID 158434636
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
CID 135306696
4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 157103639
[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
2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide
CID 146440999
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
N-(2-chloro-4-methylphenyl)-4-[3-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
CID 146841030
2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide
CID 154004178
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide?
The IUPAC name of 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide (CID 126649580) is 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide?
The canonical SMILES for 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide is Cc1ccc(F)c(N(C)C(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)O)cc3)cc2)c1.
What is the InChIKey of 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide?
The InChIKey is HGHHKKPTCQVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-16-4-13-22(27)23(14-16)31(3)25(34)19-7-11-21(12-8-19)30-24(33)15-18-5-9-20(10-6-18)26(28,29)17(2)32/h4-14,17,32H,15H2,1-3H3,(H,30,33).
What are the key properties of 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide?
4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide has a molecular weight of 470.49 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide is sourced from PubChem (CID 126649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).