2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide

C25H26ClF4N3O4S — CID 98092079

IUPAC2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
SMILESO=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C25H26ClF4N3O4S/c26-21-11-10-19(12-20(21)25(28,29)30)33(13-22(34)31-17-4-2-1-3-5-17)24(36)15-38(37)14-23(35)32-18-8-6-16(27)7-9-18/h6-12,17H,1-5,13-15H2,(H,31,34)(H,32,35)/t38-/m1/s1
InChIKeyWGIDSYFJXSAFQK-KXQOOQHDSA-N
MW576.01 g/mol
LogP4.67
Rot. Bonds9

About 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide

2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide (PubChem CID 98092079) has the molecular formula C25H26ClF4N3O4S and a molecular weight of 576.01 g/mol. Its IUPAC name is 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
PubChem CID98092079
Molecular FormulaC25H26ClF4N3O4S
Molecular Weight576.01 g/mol
Exact Mass575.13
IUPAC Name2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
SMILESO=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C25H26ClF4N3O4S/c26-21-11-10-19(12-20(21)25(28,29)30)33(13-22(34)31-17-4-2-1-3-5-17)24(36)15-38(37)14-23(35)32-18-8-6-16(27)7-9-18/h6-12,17H,1-5,13-15H2,(H,31,34)(H,32,35)/t38-/m1/s1
InChIKeyWGIDSYFJXSAFQK-KXQOOQHDSA-N
XLogP4.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.01
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
(2R)-2-[4-chloro-N-[2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 98097412
N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 98097390
2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
CID 3182261
2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092071
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
(2S)-N-cyclohexyl-2-[N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2-(trifluoromethyl)anilino]propanamide
CID 98092123

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide (CID 98092079) is 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide is O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?
The InChIKey is WGIDSYFJXSAFQK-KXQOOQHDSA-N. The full InChI is InChI=1S/C25H26ClF4N3O4S/c26-21-11-10-19(12-20(21)25(28,29)30)33(13-22(34)31-17-4-2-1-3-5-17)24(36)15-38(37)14-23(35)32-18-8-6-16(27)7-9-18/h6-12,17H,1-5,13-15H2,(H,31,34)(H,32,35)/t38-/m1/s1.
What are the key properties of 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?
2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide has a molecular weight of 576.01 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide is sourced from PubChem (CID 98092079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).