4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C29H32F4N2O9S — CID 163395096

IUPAC4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CCOC[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C29H32F4N2O9S/c1-28(27(38)39)9-6-17(7-10-28)44-24-13-19(23(42-2)14-21(24)30)25(36)35-22-8-11-43-15-20(22)26(37)34-16-4-3-5-18(12-16)45(40,41)29(31,32)33/h3-5,12-14,17,20,22H,6-11,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)/t17?,20-,22+,28?/m1/s1
InChIKeyZEZDATQVUKNBQU-PTFQAIPVSA-N
MW660.64 g/mol
LogP4.31
Rot. Bonds9

About 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395096) has the molecular formula C29H32F4N2O9S and a molecular weight of 660.64 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID163395096
Molecular FormulaC29H32F4N2O9S
Molecular Weight660.64 g/mol
Exact Mass660.18
IUPAC Name4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CCOC[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C29H32F4N2O9S/c1-28(27(38)39)9-6-17(7-10-28)44-24-13-19(23(42-2)14-21(24)30)25(36)35-22-8-11-43-15-20(22)26(37)34-16-4-3-5-18(12-16)45(40,41)29(31,32)33/h3-5,12-14,17,20,22H,6-11,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)/t17?,20-,22+,28?/m1/s1
InChIKeyZEZDATQVUKNBQU-PTFQAIPVSA-N
XLogP4.31
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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-[[(3S,4R)-4-[[3-(1,1-difluoroethylsulfonyl)phenyl]carbamoyl]-3-methyloxan-3-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 170366850
methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 163395763
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090177
4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398285
5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide
CID 169321790
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
(3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide
CID 170366187
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
CID 163395487
4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 167398508

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 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) is 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CCOC[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZEZDATQVUKNBQU-PTFQAIPVSA-N. The full InChI is InChI=1S/C29H32F4N2O9S/c1-28(27(38)39)9-6-17(7-10-28)44-24-13-19(23(42-2)14-21(24)30)25(36)35-22-8-11-43-15-20(22)26(37)34-16-4-3-5-18(12-16)45(40,41)29(31,32)33/h3-5,12-14,17,20,22H,6-11,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)/t17?,20-,22+,28?/m1/s1.
What are the key properties of 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 660.64 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).