4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C29H32F4N4O4 — CID 25187839

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4nccn4C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H32F4N4O4/c1-16(2)37(27(38)19-7-5-17(3)6-8-19)23-14-22(30)24(13-20(23)28(39)40)41-26-21(29(31,32)33)11-18(15-35-26)12-25-34-9-10-36(25)4/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,39,40)
InChIKeySYRMIDCLXJHXPX-UHFFFAOYSA-N
MW576.59 g/mol
LogP6.62
Rot. Bonds8

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25187839) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25187839
Molecular FormulaC29H32F4N4O4
Molecular Weight576.59 g/mol
Exact Mass576.24
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4nccn4C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H32F4N4O4/c1-16(2)37(27(38)19-7-5-17(3)6-8-19)23-14-22(30)24(13-20(23)28(39)40)41-26-21(29(31,32)33)11-18(15-35-26)12-25-34-9-10-36(25)4/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,39,40)
InChIKeySYRMIDCLXJHXPX-UHFFFAOYSA-N
XLogP6.62
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Related Compounds

CID 24862978
CID 24862978
CID 58115755
CID 58115755
CID 59569091
CID 59569091
CID 46883289
CID 46883289
CID 24863050
CID 24863050
CID 24863054
CID 24863054
CID 49772606
CID 49772606
CID 49772608
CID 49772608
CID 49772725
CID 49772725
CID 49772762
CID 49772762
CID 58115749
CID 58115749
CID 24863053
CID 24863053

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25187839) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4nccn4C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is SYRMIDCLXJHXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O4/c1-16(2)37(27(38)19-7-5-17(3)6-8-19)23-14-22(30)24(13-20(23)28(39)40)41-26-21(29(31,32)33)11-18(15-35-26)12-25-34-9-10-36(25)4/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,39,40).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 576.59 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25187839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).