4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C30H35F7N2O6S — CID 174072788

IUPAC4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(S(F)(F)(F)(F)F)c2)CCC[C@@H]1C
InChIInChI=1S/C30H35F7N2O6S/c1-16-5-4-6-19(27(40)38-17-7-8-21(31)25(13-17)46(33,34,35,36)37)26(16)39-28(41)20-14-24(22(32)15-23(20)44-3)45-18-9-11-30(2,12-10-18)29(42)43/h7-8,13-16,18-19,26H,4-6,9-12H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t16-,18?,19-,26+,30?/m0/s1
InChIKeyVBWFWBMGUOUBDT-LUMVEWJXSA-N
MW684.67 g/mol
LogP8.22
Rot. Bonds9

About 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 174072788) has the molecular formula C30H35F7N2O6S and a molecular weight of 684.67 g/mol. Its IUPAC name is 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID174072788
Molecular FormulaC30H35F7N2O6S
Molecular Weight684.67 g/mol
Exact Mass684.21
IUPAC Name4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(S(F)(F)(F)(F)F)c2)CCC[C@@H]1C
InChIInChI=1S/C30H35F7N2O6S/c1-16-5-4-6-19(27(40)38-17-7-8-21(31)25(13-17)46(33,34,35,36)37)26(16)39-28(41)20-14-24(22(32)15-23(20)44-3)45-18-9-11-30(2,12-10-18)29(42)43/h7-8,13-16,18-19,26H,4-6,9-12H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t16-,18?,19-,26+,30?/m0/s1
InChIKeyVBWFWBMGUOUBDT-LUMVEWJXSA-N
XLogP8.22
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398188
4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398003
4-[5-[[(1S,2R,3S,4R)-3-(cyclobutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395400
4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
CID 163395487
4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395096
4-[5-[[3-[(2,2-dimethylcyclopentyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398510
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(1S)-1-(1-methylcyclopropyl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398026
4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[5-[[(1S,2R,3S,4R)-3-(dicyclopropylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 176550120
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 174072788) is 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(S(F)(F)(F)(F)F)c2)CCC[C@@H]1C.
What is the InChIKey of 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is VBWFWBMGUOUBDT-LUMVEWJXSA-N. The full InChI is InChI=1S/C30H35F7N2O6S/c1-16-5-4-6-19(27(40)38-17-7-8-21(31)25(13-17)46(33,34,35,36)37)26(16)39-28(41)20-14-24(22(32)15-23(20)44-3)45-18-9-11-30(2,12-10-18)29(42)43/h7-8,13-16,18-19,26H,4-6,9-12H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t16-,18?,19-,26+,30?/m0/s1.
What are the key properties of 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 684.67 g/mol, XLogP of 8.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).