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

C30H41FN2O6 — CID 167398026

IUPAC4-[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
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@@H](C)C1(C)CC1
InChIInChI=1S/C30H41FN2O6/c1-16(29(2)11-12-29)32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-4)39-19-7-9-30(3,10-8-19)28(36)37/h14-19,24-25H,5-13H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t16-,17+,18-,19?,24-,25+,30?/m0/s1
InChIKeyAQRKPGSFOPVZTA-KCYMCSDMSA-N
MW544.66 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 167398026) has the molecular formula C30H41FN2O6 and a molecular weight of 544.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167398026
Molecular FormulaC30H41FN2O6
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name4-[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
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@@H](C)C1(C)CC1
InChIInChI=1S/C30H41FN2O6/c1-16(29(2)11-12-29)32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-4)39-19-7-9-30(3,10-8-19)28(36)37/h14-19,24-25H,5-13H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t16-,17+,18-,19?,24-,25+,30?/m0/s1
InChIKeyAQRKPGSFOPVZTA-KCYMCSDMSA-N
XLogP4.70
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398658
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-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(2-methoxy-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395729
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
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-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163396198
3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 163396143
(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395875
3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@@H](C)C1(C)CC1.
What is the InChIKey of 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?
The InChIKey is AQRKPGSFOPVZTA-KCYMCSDMSA-N. The full InChI is InChI=1S/C30H41FN2O6/c1-16(29(2)11-12-29)32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-4)39-19-7-9-30(3,10-8-19)28(36)37/h14-19,24-25H,5-13H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t16-,17+,18-,19?,24-,25+,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.66 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167398026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).