4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C26H37FN2O6 — CID 167110866

IUPAC4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1CCCC1C(=O)NC(C)C(C)C
InChIInChI=1S/C26H37FN2O6/c1-14(2)15(3)28-24(30)18-6-5-7-21(18)29-25(31)19-12-23(20(27)13-22(19)34-4)35-17-10-8-16(9-11-17)26(32)33/h12-18,21H,5-11H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyPNPRKYRWMLACDS-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.92
Rot. Bonds9

About 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167110866) has the molecular formula C26H37FN2O6 and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID167110866
Molecular FormulaC26H37FN2O6
Molecular Weight492.59 g/mol
Exact Mass492.26
IUPAC Name4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1CCCC1C(=O)NC(C)C(C)C
InChIInChI=1S/C26H37FN2O6/c1-14(2)15(3)28-24(30)18-6-5-7-21(18)29-25(31)19-12-23(20(27)13-22(19)34-4)35-17-10-8-16(9-11-17)26(32)33/h12-18,21H,5-11H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyPNPRKYRWMLACDS-UHFFFAOYSA-N
XLogP3.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 163396004
tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 167110718
4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398401
4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398757
2-[(4-chloro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813698
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 163396050
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
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
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
2-[(2-fluoro-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103790786
2-[(4-bromo-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 115368665
5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid
CID 163395366

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 167110866) is 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1CCCC1C(=O)NC(C)C(C)C.
What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is PNPRKYRWMLACDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O6/c1-14(2)15(3)28-24(30)18-6-5-7-21(18)29-25(31)19-12-23(20(27)13-22(19)34-4)35-17-10-8-16(9-11-17)26(32)33/h12-18,21H,5-11H2,1-4H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 492.59 g/mol, XLogP of 3.92, 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-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167110866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).