N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C26H25F3N6O2 — CID 25172051

IUPACN-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOCCN(C)c1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cccnc4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N6O2/c1-17-6-7-18(13-24(17)35-16-22(32-33-35)19-5-4-10-30-15-19)25(36)31-20-8-9-23(34(2)11-12-37-3)21(14-20)26(27,28)29/h4-10,13-16H,11-12H2,1-3H3,(H,31,36)
InChIKeyFOVUTFVHYVCYJK-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.99
Rot. Bonds8

About N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 25172051) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID25172051
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOCCN(C)c1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cccnc4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N6O2/c1-17-6-7-18(13-24(17)35-16-22(32-33-35)19-5-4-10-30-15-19)25(36)31-20-8-9-23(34(2)11-12-37-3)21(14-20)26(27,28)29/h4-10,13-16H,11-12H2,1-3H3,(H,31,36)
InChIKeyFOVUTFVHYVCYJK-UHFFFAOYSA-N
XLogP4.99
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 25172051) is N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COCCN(C)c1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cccnc4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is FOVUTFVHYVCYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-17-6-7-18(13-24(17)35-16-22(32-33-35)19-5-4-10-30-15-19)25(36)31-20-8-9-23(34(2)11-12-37-3)21(14-20)26(27,28)29/h4-10,13-16H,11-12H2,1-3H3,(H,31,36).
What are the key properties of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 25172051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).