4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid

C28H31F4N3O4 — CID 71031081

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(OC3CN(c4ccccc4)N=C3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H31F4N3O4/c1-16(2)35(26(36)18-11-9-17(3)10-12-18)22-14-21(29)23(13-20(22)27(37)38)39-24-15-34(19-7-5-4-6-8-19)33-25(24)28(30,31)32/h4-8,13-14,16-18,24H,9-12,15H2,1-3H3,(H,37,38)
InChIKeyNVPPLAKDPODEOM-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.28
Rot. Bonds7

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid (PubChem CID 71031081) has the molecular formula C28H31F4N3O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid
PubChem CID71031081
Molecular FormulaC28H31F4N3O4
Molecular Weight549.57 g/mol
Exact Mass549.23
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(OC3CN(c4ccccc4)N=C3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H31F4N3O4/c1-16(2)35(26(36)18-11-9-17(3)10-12-18)22-14-21(29)23(13-20(22)27(37)38)39-24-15-34(19-7-5-4-6-8-19)33-25(24)28(30,31)32/h4-8,13-14,16-18,24H,9-12,15H2,1-3H3,(H,37,38)
InChIKeyNVPPLAKDPODEOM-UHFFFAOYSA-N
XLogP6.28
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 59569157
5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
CID 25188103
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25189198
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25187839
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
CID 143819410
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
CID 72725125
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid
CID 58115653
5-[[5-[[(3-bromo-6-methyl-2-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 159158179
6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
CID 68800430

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid (CID 71031081) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(OC3CN(c4ccccc4)N=C3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid?
The InChIKey is NVPPLAKDPODEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O4/c1-16(2)35(26(36)18-11-9-17(3)10-12-18)22-14-21(29)23(13-20(22)27(37)38)39-24-15-34(19-7-5-4-6-8-19)33-25(24)28(30,31)32/h4-8,13-14,16-18,24H,9-12,15H2,1-3H3,(H,37,38).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid has a molecular weight of 549.57 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]oxy]benzoic acid is sourced from PubChem (CID 71031081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).