4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid

C29H27Cl2F3N2O5 — CID 134480676

IUPAC4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESCCC1CC(COCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1C(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C29H27Cl2F3N2O5/c1-2-14-10-17(23(14)27(37)35-22-9-8-16(28(38)39)11-19(22)29(32,33)34)12-40-13-18-25(36-41-26(18)15-6-7-15)24-20(30)4-3-5-21(24)31/h3-5,8-9,11,14-15,17,23H,2,6-7,10,12-13H2,1H3,(H,35,37)(H,38,39)
InChIKeyYURIAFRZHSMXCE-UHFFFAOYSA-N
MW611.44 g/mol
LogP8.06
Rot. Bonds10

About 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid

4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 134480676) has the molecular formula C29H27Cl2F3N2O5 and a molecular weight of 611.44 g/mol. Its IUPAC name is 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID134480676
Molecular FormulaC29H27Cl2F3N2O5
Molecular Weight611.44 g/mol
Exact Mass610.12
IUPAC Name4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESCCC1CC(COCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1C(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C29H27Cl2F3N2O5/c1-2-14-10-17(23(14)27(37)35-22-9-8-16(28(38)39)11-19(22)29(32,33)34)12-40-13-18-25(36-41-26(18)15-6-7-15)24-20(30)4-3-5-21(24)31/h3-5,8-9,11,14-15,17,23H,2,6-7,10,12-13H2,1H3,(H,35,37)(H,38,39)
InChIKeyYURIAFRZHSMXCE-UHFFFAOYSA-N
XLogP8.06
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.44
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid
CID 134480396
4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
CID 171357167
methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate
CID 134480442
2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 153361448
4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid
CID 134528781
4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid
CID 134528902
4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138601974
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid
CID 139315773
4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
CID 130388860
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 140726431

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid (CID 134480676) is 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid is CCC1CC(COCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1C(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is YURIAFRZHSMXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O5/c1-2-14-10-17(23(14)27(37)35-22-9-8-16(28(38)39)11-19(22)29(32,33)34)12-40-13-18-25(36-41-26(18)15-6-7-15)24-20(30)4-3-5-21(24)31/h3-5,8-9,11,14-15,17,23H,2,6-7,10,12-13H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 611.44 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 134480676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).