2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C24H27F3N2O4 — CID 24862978

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H27F3N2O4/c1-14(2)29(22(30)16-8-6-15(3)7-9-16)20-11-10-17(13-18(20)23(31)32)33-21-19(24(25,26)27)5-4-12-28-21/h4-5,10-16H,6-9H2,1-3H3,(H,31,32)
InChIKeyAPDUYPFZHCHODG-UHFFFAOYSA-N
MW464.48 g/mol
LogP6.16
Rot. Bonds6

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 24862978) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID24862978
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H27F3N2O4/c1-14(2)29(22(30)16-8-6-15(3)7-9-16)20-11-10-17(13-18(20)23(31)32)33-21-19(24(25,26)27)5-4-12-28-21/h4-5,10-16H,6-9H2,1-3H3,(H,31,32)
InChIKeyAPDUYPFZHCHODG-UHFFFAOYSA-N
XLogP6.16
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
2-[({6-[3-(Trifluoromethyl)phenoxy]-3-pyridinyl}amino)carbonyl]benzoic acid
CID 2814191
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
1-[(2,4-Difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033687
1-(p-Tolylmethyl)-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033690
4-fluoro-2-[[(1S)-2-methoxy-1-methyl-ethyl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 58115755
1-Benzyl-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 58439406
4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825
(R)-2-acetamido-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenoxy)benzoic acid
CID 44579650
6-[3-[[Propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70682065

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 24862978) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is APDUYPFZHCHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-14(2)29(22(30)16-8-6-15(3)7-9-16)20-11-10-17(13-18(20)23(31)32)33-21-19(24(25,26)27)5-4-12-28-21/h4-5,10-16H,6-9H2,1-3H3,(H,31,32).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 464.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 24862978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).