3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C35H39F2N3O4S — CID 23526560

IUPAC3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C35H39F2N3O4S/c1-34(2,3)27-16-12-24(13-17-27)25-14-18-29(19-15-25)40(33(44)39-28-6-5-7-30(20-28)45-4)21-23-8-10-26(11-9-23)31(41)38-22-35(36,37)32(42)43/h5-12,14-15,18-20,27H,13,16-17,21-22H2,1-4H3,(H,38,41)(H,39,44)(H,42,43)
InChIKeyRIBOCQURLKSXCR-UHFFFAOYSA-N
MW635.78 g/mol
LogP8.33
Rot. Bonds10

About 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526560) has the molecular formula C35H39F2N3O4S and a molecular weight of 635.78 g/mol. Its IUPAC name is 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526560
Molecular FormulaC35H39F2N3O4S
Molecular Weight635.78 g/mol
Exact Mass635.26
IUPAC Name3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C35H39F2N3O4S/c1-34(2,3)27-16-12-24(13-17-27)25-14-18-29(19-15-25)40(33(44)39-28-6-5-7-30(20-28)45-4)21-23-8-10-26(11-9-23)31(41)38-22-35(36,37)32(42)43/h5-12,14-15,18-20,27H,13,16-17,21-22H2,1-4H3,(H,38,41)(H,39,44)(H,42,43)
InChIKeyRIBOCQURLKSXCR-UHFFFAOYSA-N
XLogP8.33
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid with MolForge

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Related Compounds

3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526554
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526565
3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526655
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526617
3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67765451
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67489166
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526560) is 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is RIBOCQURLKSXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O4S/c1-34(2,3)27-16-12-24(13-17-27)25-14-18-29(19-15-25)40(33(44)39-28-6-5-7-30(20-28)45-4)21-23-8-10-26(11-9-23)31(41)38-22-35(36,37)32(42)43/h5-12,14-15,18-20,27H,13,16-17,21-22H2,1-4H3,(H,38,41)(H,39,44)(H,42,43).
What are the key properties of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 635.78 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).