2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C27H27F6N5O4 — CID 59569215

IUPAC2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)F)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C27H27F6N5O4/c1-14(2)38(25(39)17-5-3-16(4-6-17)23(29)30)21-11-20(28)22(10-18(21)26(40)41)42-24-19(27(31,32)33)9-15(12-34-24)13-37-35-7-8-36-37/h7-12,14,16-17,23H,3-6,13H2,1-2H3,(H,40,41)
InChIKeyZWADUDFKZQCTSO-UHFFFAOYSA-N
MW599.53 g/mol
LogP6.18
Rot. Bonds9

About 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569215) has the molecular formula C27H27F6N5O4 and a molecular weight of 599.53 g/mol. Its IUPAC name is 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID59569215
Molecular FormulaC27H27F6N5O4
Molecular Weight599.53 g/mol
Exact Mass599.20
IUPAC Name2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)F)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C27H27F6N5O4/c1-14(2)38(25(39)17-5-3-16(4-6-17)23(29)30)21-11-20(28)22(10-18(21)26(40)41)42-24-19(27(31,32)33)9-15(12-34-24)13-37-35-7-8-36-37/h7-12,14,16-17,23H,3-6,13H2,1-2H3,(H,40,41)
InChIKeyZWADUDFKZQCTSO-UHFFFAOYSA-N
XLogP6.18
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569215) is 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)C1CCC(C(F)F)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is ZWADUDFKZQCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O4/c1-14(2)38(25(39)17-5-3-16(4-6-17)23(29)30)21-11-20(28)22(10-18(21)26(40)41)42-24-19(27(31,32)33)9-15(12-34-24)13-37-35-7-8-36-37/h7-12,14,16-17,23H,3-6,13H2,1-2H3,(H,40,41).
What are the key properties of 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 599.53 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).