3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid

C21H17F3N4O3 — CID 58440146

IUPAC3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid
SMILESNC(=O)c1cnc(Cc2cccc(C(=O)O)c2)cc1NCc1cnccc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)17-4-5-26-9-14(17)10-28-18-8-15(27-11-16(18)19(25)29)7-12-2-1-3-13(6-12)20(30)31/h1-6,8-9,11H,7,10H2,(H2,25,29)(H,27,28)(H,30,31)
InChIKeyREUFOHISVXGHRN-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.50
Rot. Bonds7

About 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid

3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid (PubChem CID 58440146) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid
PubChem CID58440146
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid
SMILESNC(=O)c1cnc(Cc2cccc(C(=O)O)c2)cc1NCc1cnccc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)17-4-5-26-9-14(17)10-28-18-8-15(27-11-16(18)19(25)29)7-12-2-1-3-13(6-12)20(30)31/h1-6,8-9,11H,7,10H2,(H2,25,29)(H,27,28)(H,30,31)
InChIKeyREUFOHISVXGHRN-UHFFFAOYSA-N
XLogP3.50
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid with MolForge

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Related Compounds

6-[(4-cyano-2-pyridinyl)methyl]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
CID 58440227
5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine
CID 162559576
4-[[3-(dimethylamino)phenyl]methylamino]-6-(pyrazin-2-ylmethyl)pyridine-3-carboxamide
CID 58440196
4-[[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]pyridine-3-carboxamide
CID 123575616
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133469822
1-phenyl-3-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 102708860
4-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 133467997
3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
CID 79515578
2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67079639
4-[(3-phenoxyphenyl)methylamino]pyridine-3-carboxamide
CID 133442189
3-[[2-(trifluoromethyl)phenyl]methylamino]benzamide
CID 28650471
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridazine-3-carboxamide
CID 79109187

Frequently Asked Questions

What is the IUPAC name of 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid?
The IUPAC name of 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid (CID 58440146) is 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid is NC(=O)c1cnc(Cc2cccc(C(=O)O)c2)cc1NCc1cnccc1C(F)(F)F.
What is the InChIKey of 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid?
The InChIKey is REUFOHISVXGHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)17-4-5-26-9-14(17)10-28-18-8-15(27-11-16(18)19(25)29)7-12-2-1-3-13(6-12)20(30)31/h1-6,8-9,11H,7,10H2,(H2,25,29)(H,27,28)(H,30,31).
What are the key properties of 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid?
3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid has a molecular weight of 430.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 58440146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).