3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid

C28H24ClF3N4O3 — CID 123652720

IUPAC3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid
SMILESC=C(C)C=C(C=C(C)C(F)(F)F)CNc1cc(-c2cc(Cl)ccc2NC(=O)c2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C28H24ClF3N4O3/c1-16(2)9-18(10-17(3)28(30,31)32)14-33-25-13-24(34-15-35-25)22-12-21(29)7-8-23(22)36-26(37)19-5-4-6-20(11-19)27(38)39/h4-13,15H,1,14H2,2-3H3,(H,36,37)(H,38,39)(H,33,34,35)
InChIKeyFUMLMKWYDKFMJV-UHFFFAOYSA-N
MW556.97 g/mol
LogP7.17
Rot. Bonds9

About 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid

3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 123652720) has the molecular formula C28H24ClF3N4O3 and a molecular weight of 556.97 g/mol. Its IUPAC name is 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid
PubChem CID123652720
Molecular FormulaC28H24ClF3N4O3
Molecular Weight556.97 g/mol
Exact Mass556.15
IUPAC Name3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid
SMILESC=C(C)C=C(C=C(C)C(F)(F)F)CNc1cc(-c2cc(Cl)ccc2NC(=O)c2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C28H24ClF3N4O3/c1-16(2)9-18(10-17(3)28(30,31)32)14-33-25-13-24(34-15-35-25)22-12-21(29)7-8-23(22)36-26(37)19-5-4-6-20(11-19)27(38)39/h4-13,15H,1,14H2,2-3H3,(H,36,37)(H,38,39)(H,33,34,35)
InChIKeyFUMLMKWYDKFMJV-UHFFFAOYSA-N
XLogP7.17
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid
CID 122525133
2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126561129
3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778302
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
CID 109055915
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109051222
6-(benzylamino)-N-(4-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109346550
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
3-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
CID 43452757
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
3-[(2-fluoro-5-methylphenyl)carbamoyl]benzoic acid
CID 43452946
2-[[6-(2,5-difluorophenyl)pyrimidin-4-yl]amino]acetic acid
CID 82486546
2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate
CID 154514583

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid (CID 123652720) is 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid is C=C(C)C=C(C=C(C)C(F)(F)F)CNc1cc(-c2cc(Cl)ccc2NC(=O)c2cccc(C(=O)O)c2)ncn1.
What is the InChIKey of 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is FUMLMKWYDKFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O3/c1-16(2)9-18(10-17(3)28(30,31)32)14-33-25-13-24(34-15-35-25)22-12-21(29)7-8-23(22)36-26(37)19-5-4-6-20(11-19)27(38)39/h4-13,15H,1,14H2,2-3H3,(H,36,37)(H,38,39)(H,33,34,35).
What are the key properties of 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid?
3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 556.97 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 123652720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).