4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C26H23F3N6O2 — CID 58366382

IUPAC4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C26H23F3N6O2/c1-17-4-5-18(11-24(17)35-16-23(32-33-35)19-3-2-6-30-15-19)25(36)31-21-12-20(26(27,28)29)13-22(14-21)34-7-9-37-10-8-34/h2-6,11-16H,7-10H2,1H3,(H,31,36)
InChIKeyRDJHVVWCWATFKV-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.75
Rot. Bonds5

About 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58366382) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID58366382
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C26H23F3N6O2/c1-17-4-5-18(11-24(17)35-16-23(32-33-35)19-3-2-6-30-15-19)25(36)31-21-12-20(26(27,28)29)13-22(14-21)34-7-9-37-10-8-34/h2-6,11-16H,7-10H2,1H3,(H,31,36)
InChIKeyRDJHVVWCWATFKV-UHFFFAOYSA-N
XLogP4.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58366382) is 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is RDJHVVWCWATFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-17-4-5-18(11-24(17)35-16-23(32-33-35)19-3-2-6-30-15-19)25(36)31-21-12-20(26(27,28)29)13-22(14-21)34-7-9-37-10-8-34/h2-6,11-16H,7-10H2,1H3,(H,31,36).
What are the key properties of 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 508.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).