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

C29H29F4N3O4 — CID 25187272

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4cccnc4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H29F4N3O4/c1-16(2)36(27(37)18-8-6-17(3)7-9-18)24-13-23(30)25(12-21(24)28(38)39)40-26-22(29(31,32)33)11-20(15-35-26)19-5-4-10-34-14-19/h4-5,10-18H,6-9H2,1-3H3,(H,38,39)
InChIKeyMBUQLXNUCQVNEC-UHFFFAOYSA-N
MW559.56 g/mol
LogP7.36
Rot. Bonds7

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

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25187272) has the molecular formula C29H29F4N3O4 and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25187272
Molecular FormulaC29H29F4N3O4
Molecular Weight559.56 g/mol
Exact Mass559.21
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4cccnc4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H29F4N3O4/c1-16(2)36(27(37)18-8-6-17(3)7-9-18)24-13-23(30)25(12-21(24)28(38)39)40-26-22(29(31,32)33)11-20(15-35-26)19-5-4-10-34-14-19/h4-5,10-18H,6-9H2,1-3H3,(H,38,39)
InChIKeyMBUQLXNUCQVNEC-UHFFFAOYSA-N
XLogP7.36
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25187272) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4cccnc4)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-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is MBUQLXNUCQVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O4/c1-16(2)36(27(37)18-8-6-17(3)7-9-18)24-13-23(30)25(12-21(24)28(38)39)40-26-22(29(31,32)33)11-20(15-35-26)19-5-4-10-34-14-19/h4-5,10-18H,6-9H2,1-3H3,(H,38,39).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 559.56 g/mol, XLogP of 7.36, 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-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25187272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).