2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid

C23H32FNO4 — CID 163806284

IUPAC2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid
SMILESCCC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(O)cc2C(=O)O)CC1
InChIInChI=1S/C23H32FNO4/c1-3-15-6-10-17(11-7-15)25(22(27)16-8-4-14(2)5-9-16)20-13-19(24)21(26)12-18(20)23(28)29/h12-17,26H,3-11H2,1-2H3,(H,28,29)
InChIKeyNJHYRKMOTVQIKP-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.36
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid

2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid (PubChem CID 163806284) has the molecular formula C23H32FNO4 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid
PubChem CID163806284
Molecular FormulaC23H32FNO4
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid
SMILESCCC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(O)cc2C(=O)O)CC1
InChIInChI=1S/C23H32FNO4/c1-3-15-6-10-17(11-7-15)25(22(27)16-8-4-14(2)5-9-16)20-13-19(24)21(26)12-18(20)23(28)29/h12-17,26H,3-11H2,1-2H3,(H,28,29)
InChIKeyNJHYRKMOTVQIKP-UHFFFAOYSA-N
XLogP5.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
CID 123663849
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25185891
methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate
CID 143819281
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 58115781
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
CID 71251538
ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
CID 159114006
4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107411339
(4-bromo-2-fluorophenyl)-(4-ethylcyclohexyl)methanone
CID 114905882

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid?
The IUPAC name of 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid (CID 163806284) is 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid?
The canonical SMILES for 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid is CCC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(O)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid?
The InChIKey is NJHYRKMOTVQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO4/c1-3-15-6-10-17(11-7-15)25(22(27)16-8-4-14(2)5-9-16)20-13-19(24)21(26)12-18(20)23(28)29/h12-17,26H,3-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid?
2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid has a molecular weight of 405.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid is sourced from PubChem (CID 163806284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).