4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid

C29H20ClF3N4O4 — CID 146503877

IUPAC4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cc2)c1)c1ccc2ncccc2c1
InChIInChI=1S/C29H20ClF3N4O4/c1-36(20-9-12-23-18(14-20)5-3-13-34-23)27(38)19-4-2-6-21(15-19)37-24(25(30)26(35-37)29(31,32)33)16-41-22-10-7-17(8-11-22)28(39)40/h2-15H,16H2,1H3,(H,39,40)
InChIKeyHGNPBRKWTUYCMI-UHFFFAOYSA-N
MW580.95 g/mol
LogP6.65
Rot. Bonds7

About 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid

4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid (PubChem CID 146503877) has the molecular formula C29H20ClF3N4O4 and a molecular weight of 580.95 g/mol. Its IUPAC name is 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
PubChem CID146503877
Molecular FormulaC29H20ClF3N4O4
Molecular Weight580.95 g/mol
Exact Mass580.11
IUPAC Name4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cc2)c1)c1ccc2ncccc2c1
InChIInChI=1S/C29H20ClF3N4O4/c1-36(20-9-12-23-18(14-20)5-3-13-34-23)27(38)19-4-2-6-21(15-19)37-24(25(30)26(35-37)29(31,32)33)16-41-22-10-7-17(8-11-22)28(39)40/h2-15H,16H2,1H3,(H,39,40)
InChIKeyHGNPBRKWTUYCMI-UHFFFAOYSA-N
XLogP6.65
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.95
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-2-[3-[methyl-(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 135330917
4-[[4-chloro-2-[3-[(2,2-difluoro-3H-furo[3,2-b]pyridin-6-yl)-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 146503881
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid
CID 146503866
tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 159367257
4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid
CID 155051121
4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid
CID 155316947
4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
CID 142428844
4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
CID 155322761
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
N-(3-hex-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 87554261
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid (CID 146503877) is 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cc2)c1)c1ccc2ncccc2c1.
What is the InChIKey of 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?
The InChIKey is HGNPBRKWTUYCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O4/c1-36(20-9-12-23-18(14-20)5-3-13-34-23)27(38)19-4-2-6-21(15-19)37-24(25(30)26(35-37)29(31,32)33)16-41-22-10-7-17(8-11-22)28(39)40/h2-15H,16H2,1H3,(H,39,40).
What are the key properties of 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?
4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid has a molecular weight of 580.95 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 146503877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).