N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide

C26H30F3N3O4S — CID 98097390

IUPACN-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H30F3N3O4S/c1-18-10-12-21(13-11-18)31-24(34)16-37(36)17-25(35)32(15-23(33)30-20-7-3-2-4-8-20)22-9-5-6-19(14-22)26(27,28)29/h5-6,9-14,20H,2-4,7-8,15-17H2,1H3,(H,30,33)(H,31,34)/t37-/m1/s1
InChIKeyBPBMTDUJAJFLMO-DIPNUNPCSA-N
MW537.60 g/mol
LogP4.18
Rot. Bonds9

About N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide

N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide (PubChem CID 98097390) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
PubChem CID98097390
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC NameN-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H30F3N3O4S/c1-18-10-12-21(13-11-18)31-24(34)16-37(36)17-25(35)32(15-23(33)30-20-7-3-2-4-8-20)22-9-5-6-19(14-22)26(27,28)29/h5-6,9-14,20H,2-4,7-8,15-17H2,1H3,(H,30,33)(H,31,34)/t37-/m1/s1
InChIKeyBPBMTDUJAJFLMO-DIPNUNPCSA-N
XLogP4.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092071
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880
2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092079
N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide
CID 3182035
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 3204903
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
CID 3182261
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
(2R)-2-[4-chloro-N-[2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 98097412
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide (CID 98097390) is N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is BPBMTDUJAJFLMO-DIPNUNPCSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-18-10-12-21(13-11-18)31-24(34)16-37(36)17-25(35)32(15-23(33)30-20-7-3-2-4-8-20)22-9-5-6-19(14-22)26(27,28)29/h5-6,9-14,20H,2-4,7-8,15-17H2,1H3,(H,30,33)(H,31,34)/t37-/m1/s1.
What are the key properties of N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide?
N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 537.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 98097390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).