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

C30H41FN2O6 — CID 163395232

IUPAC4-[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
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)NCC1(C)CCC1
InChIInChI=1S/C30H41FN2O6/c1-29(9-4-10-29)16-32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-3)39-19-7-11-30(2,12-8-19)28(36)37/h14-15,17-19,24-25H,4-13,16H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t17-,18+,19?,24+,25-,30?/m1/s1
InChIKeyLYUYYIGCZIZIGF-SRHODNEWSA-N
MW544.66 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 163395232) 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-[(1-methylcyclobutyl)methylcarbamoyl]-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-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID163395232
Molecular FormulaC30H41FN2O6
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name4-[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
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)NCC1(C)CCC1
InChIInChI=1S/C30H41FN2O6/c1-29(9-4-10-29)16-32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-3)39-19-7-11-30(2,12-8-19)28(36)37/h14-15,17-19,24-25H,4-13,16H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t17-,18+,19?,24+,25-,30?/m1/s1
InChIKeyLYUYYIGCZIZIGF-SRHODNEWSA-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-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 170365866
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
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-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398509
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
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776
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-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclopropyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398210
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NCC1(C)CCC1.
What is the InChIKey of 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?
The InChIKey is LYUYYIGCZIZIGF-SRHODNEWSA-N. The full InChI is InChI=1S/C30H41FN2O6/c1-29(9-4-10-29)16-32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-3)39-19-7-11-30(2,12-8-19)28(36)37/h14-15,17-19,24-25H,4-13,16H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t17-,18+,19?,24+,25-,30?/m1/s1.
What are the key properties of 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?
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 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-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).