2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C28H32F3N5O5 — CID 58115672

IUPAC2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H32F3N5O5/c1-17-4-6-20(7-5-17)26(37)36(18(2)16-40-3)24-9-8-21(13-22(24)27(38)39)41-25-23(28(29,30)31)12-19(14-32-25)15-35-33-10-11-34-35/h8-14,17-18,20H,4-7,15-16H2,1-3H3,(H,38,39)/t17?,18-,20?/m0/s1
InChIKeyILQIFEWOFZFBRC-FDYSRKEFSA-N
MW575.59 g/mol
LogP5.42
Rot. Bonds10

About 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115672) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115672
Molecular FormulaC28H32F3N5O5
Molecular Weight575.59 g/mol
Exact Mass575.24
IUPAC Name2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H32F3N5O5/c1-17-4-6-20(7-5-17)26(37)36(18(2)16-40-3)24-9-8-21(13-22(24)27(38)39)41-25-23(28(29,30)31)12-19(14-32-25)15-35-33-10-11-34-35/h8-14,17-18,20H,4-7,15-16H2,1-3H3,(H,38,39)/t17?,18-,20?/m0/s1
InChIKeyILQIFEWOFZFBRC-FDYSRKEFSA-N
XLogP5.42
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-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-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115672) is 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is ILQIFEWOFZFBRC-FDYSRKEFSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-17-4-6-20(7-5-17)26(37)36(18(2)16-40-3)24-9-8-21(13-22(24)27(38)39)41-25-23(28(29,30)31)12-19(14-32-25)15-35-33-10-11-34-35/h8-14,17-18,20H,4-7,15-16H2,1-3H3,(H,38,39)/t17?,18-,20?/m0/s1.
What are the key properties of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 575.59 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).