4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid

C29H24Cl2F3N3O4 — CID 44515085

IUPAC4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C29H24Cl2F3N3O4/c1-15-12-16(6-9-18(15)28(38)39)13-37(2)22-10-11-23(35-27(22)29(32,33)34)40-14-19-25(36-41-26(19)17-7-8-17)24-20(30)4-3-5-21(24)31/h3-6,9-12,17H,7-8,13-14H2,1-2H3,(H,38,39)
InChIKeyJDFLHOZFGITPCJ-UHFFFAOYSA-N
MW606.43 g/mol
LogP8.16
Rot. Bonds9

About 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid

4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid (PubChem CID 44515085) has the molecular formula C29H24Cl2F3N3O4 and a molecular weight of 606.43 g/mol. Its IUPAC name is 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
PubChem CID44515085
Molecular FormulaC29H24Cl2F3N3O4
Molecular Weight606.43 g/mol
Exact Mass605.11
IUPAC Name4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C29H24Cl2F3N3O4/c1-15-12-16(6-9-18(15)28(38)39)13-37(2)22-10-11-23(35-27(22)29(32,33)34)40-14-19-25(36-41-26(19)17-7-8-17)24-20(30)4-3-5-21(24)31/h3-6,9-12,17H,7-8,13-14H2,1-2H3,(H,38,39)
InChIKeyJDFLHOZFGITPCJ-UHFFFAOYSA-N
XLogP8.16
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.43
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
CID 89121082
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
CID 68983966
chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid
CID 143907342
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138675457
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138701752
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
CID 134215048
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid
CID 164523872

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid (CID 44515085) is 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?
The InChIKey is JDFLHOZFGITPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F3N3O4/c1-15-12-16(6-9-18(15)28(38)39)13-37(2)22-10-11-23(35-27(22)29(32,33)34)40-14-19-25(36-41-26(19)17-7-8-17)24-20(30)4-3-5-21(24)31/h3-6,9-12,17H,7-8,13-14H2,1-2H3,(H,38,39).
What are the key properties of 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?
4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid has a molecular weight of 606.43 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 44515085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).