3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C31H29F4N3O4S — CID 20584917

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESO=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H29F4N3O4S/c32-27(29(40)41)18-36-28(39)23-11-9-20(10-12-23)19-38(25-15-13-22(14-16-25)21-5-2-1-3-6-21)30(42)37-24-7-4-8-26(17-24)43-31(33,34)35/h4-5,7-17,27H,1-3,6,18-19H2,(H,36,39)(H,37,42)(H,40,41)
InChIKeyNQNJTMWQVWJVHQ-UHFFFAOYSA-N
MW615.65 g/mol
LogP7.65
Rot. Bonds10

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584917) has the molecular formula C31H29F4N3O4S and a molecular weight of 615.65 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584917
Molecular FormulaC31H29F4N3O4S
Molecular Weight615.65 g/mol
Exact Mass615.18
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESO=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H29F4N3O4S/c32-27(29(40)41)18-36-28(39)23-11-9-20(10-12-23)19-38(25-15-13-22(14-16-25)21-5-2-1-3-6-21)30(42)37-24-7-4-8-26(17-24)43-31(33,34)35/h4-5,7-17,27H,1-3,6,18-19H2,(H,36,39)(H,37,42)(H,40,41)
InChIKeyNQNJTMWQVWJVHQ-UHFFFAOYSA-N
XLogP7.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584898
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584921
N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
CID 142027144
methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate
CID 87417997
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-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062525
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
CID 67484817
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23396033

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584917) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is NQNJTMWQVWJVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N3O4S/c32-27(29(40)41)18-36-28(39)23-11-9-20(10-12-23)19-38(25-15-13-22(14-16-25)21-5-2-1-3-6-21)30(42)37-24-7-4-8-26(17-24)43-31(33,34)35/h4-5,7-17,27H,1-3,6,18-19H2,(H,36,39)(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 615.65 g/mol, XLogP of 7.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).