5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

C25H20F7N3O3 — CID 90740263

IUPAC5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C25H20F7N3O3/c1-14-9-17(19(26)8-7-16-12-33-21(23(37)38)11-18(16)24(27,28)29)10-20(34-14)22(36)35(25(30,31)32)13-15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,37,38)
InChIKeyHDUIMKWBMIBTRO-UHFFFAOYSA-N
MW543.44 g/mol
LogP6.31
Rot. Bonds8

About 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 90740263) has the molecular formula C25H20F7N3O3 and a molecular weight of 543.44 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID90740263
Molecular FormulaC25H20F7N3O3
Molecular Weight543.44 g/mol
Exact Mass543.14
IUPAC Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C25H20F7N3O3/c1-14-9-17(19(26)8-7-16-12-33-21(23(37)38)11-18(16)24(27,28)29)10-20(34-14)22(36)35(25(30,31)32)13-15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,37,38)
InChIKeyHDUIMKWBMIBTRO-UHFFFAOYSA-N
XLogP6.31
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Fusaric Acid
CID 3442
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
5-Cyclohexylpicolinic acid
CID 658651
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
N-cyclopropyl-N-((1s,4R)-4-hydroxy-4-(pyridin-2-yl)cyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25019564
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288249
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288263
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]phenyl]benzoic acid
CID 72205107
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 90740263) is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1.
What is the InChIKey of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is HDUIMKWBMIBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N3O3/c1-14-9-17(19(26)8-7-16-12-33-21(23(37)38)11-18(16)24(27,28)29)10-20(34-14)22(36)35(25(30,31)32)13-15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,37,38).
What are the key properties of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 543.44 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 90740263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).