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

C28H31F4N5O4 — CID 59569091

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H31F4N5O4/c1-16(2)37(26(38)19-6-4-17(3)5-7-19)23-14-22(29)24(13-20(23)27(39)40)41-25-21(28(30,31)32)12-18(15-33-25)8-11-36-34-9-10-35-36/h9-10,12-17,19H,4-8,11H2,1-3H3,(H,39,40)
InChIKeyXCBTVXBVMIPKDI-UHFFFAOYSA-N
MW577.58 g/mol
LogP6.13
Rot. Bonds9

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

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569091) has the molecular formula C28H31F4N5O4 and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID59569091
Molecular FormulaC28H31F4N5O4
Molecular Weight577.58 g/mol
Exact Mass577.23
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H31F4N5O4/c1-16(2)37(26(38)19-6-4-17(3)5-7-19)23-14-22(29)24(13-20(23)27(39)40)41-25-21(28(30,31)32)12-18(15-33-25)8-11-36-34-9-10-35-36/h9-10,12-17,19H,4-8,11H2,1-3H3,(H,39,40)
InChIKeyXCBTVXBVMIPKDI-UHFFFAOYSA-N
XLogP6.13
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
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
methyl 2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)oxy)isonicotinate
CID 76900605
[2-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90411503
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125517
3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid
CID 25123509
[6-[(5-Fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46199306
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-(triazol-2-yl)phenyl]methanone
CID 59396056
US9556145, example 3
CID 76900607
US9556145, example 8
CID 76900791

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569091) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCn4nccn4)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-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is XCBTVXBVMIPKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O4/c1-16(2)37(26(38)19-6-4-17(3)5-7-19)23-14-22(29)24(13-20(23)27(39)40)41-25-21(28(30,31)32)12-18(15-33-25)8-11-36-34-9-10-35-36/h9-10,12-17,19H,4-8,11H2,1-3H3,(H,39,40).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 577.58 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).