[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid

C22H18F3N3O3 — CID 118002468

IUPAC[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1ccccc1-c1ccncc1N(C)C(=O)c1cc(NC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O3/c1-13-5-3-4-6-17(13)18-7-8-26-12-19(18)28(2)20(29)14-9-15(22(23,24)25)11-16(10-14)27-21(30)31/h3-12,27H,1-2H3,(H,30,31)
InChIKeyNGXFUUBCZAQMHY-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.44
Rot. Bonds4

About [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid

[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 118002468) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid
PubChem CID118002468
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1ccccc1-c1ccncc1N(C)C(=O)c1cc(NC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O3/c1-13-5-3-4-6-17(13)18-7-8-26-12-19(18)28(2)20(29)14-9-15(22(23,24)25)11-16(10-14)27-21(30)31/h3-12,27H,1-2H3,(H,30,31)
InChIKeyNGXFUUBCZAQMHY-UHFFFAOYSA-N
XLogP5.44
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 86670781
N-[4-(3-chloro-2-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670733
4-methoxy-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 70663270
N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
CID 86670799
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
CID 86670721
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2-(fluoromethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 123628146
2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid
CID 151587952

Frequently Asked Questions

What is the IUPAC name of [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid (CID 118002468) is [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid is Cc1ccccc1-c1ccncc1N(C)C(=O)c1cc(NC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is NGXFUUBCZAQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-13-5-3-4-6-17(13)18-7-8-26-12-19(18)28(2)20(29)14-9-15(22(23,24)25)11-16(10-14)27-21(30)31/h3-12,27H,1-2H3,(H,30,31).
What are the key properties of [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid?
[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 429.40 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 118002468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).