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

C29H33F4N5O5 — CID 58115755

IUPAC4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C29H33F4N5O5/c1-17-4-6-20(7-5-17)27(39)38(18(2)16-42-3)24-14-23(30)25(13-21(24)28(40)41)43-26-22(29(31,32)33)12-19(15-34-26)8-11-37-35-9-10-36-37/h9-10,12-15,17-18,20H,4-8,11,16H2,1-3H3,(H,40,41)/t17?,18-,20?/m0/s1
InChIKeyOMIBPJQBFHJJRT-FDYSRKEFSA-N
MW607.61 g/mol
LogP5.76
Rot. Bonds11

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

4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115755) has the molecular formula C29H33F4N5O5 and a molecular weight of 607.61 g/mol. Its IUPAC name is 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115755
Molecular FormulaC29H33F4N5O5
Molecular Weight607.61 g/mol
Exact Mass607.24
IUPAC Name4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C29H33F4N5O5/c1-17-4-6-20(7-5-17)27(39)38(18(2)16-42-3)24-14-23(30)25(13-21(24)28(40)41)43-26-22(29(31,32)33)12-19(15-34-26)8-11-37-35-9-10-36-37/h9-10,12-15,17-18,20H,4-8,11,16H2,1-3H3,(H,40,41)/t17?,18-,20?/m0/s1
InChIKeyOMIBPJQBFHJJRT-FDYSRKEFSA-N
XLogP5.76
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115755) is 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is OMIBPJQBFHJJRT-FDYSRKEFSA-N. The full InChI is InChI=1S/C29H33F4N5O5/c1-17-4-6-20(7-5-17)27(39)38(18(2)16-42-3)24-14-23(30)25(13-21(24)28(40)41)43-26-22(29(31,32)33)12-19(15-34-26)8-11-37-35-9-10-36-37/h9-10,12-15,17-18,20H,4-8,11,16H2,1-3H3,(H,40,41)/t17?,18-,20?/m0/s1.
What are the key properties of 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 607.61 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).