4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C28H28F3N7O2 — CID 58366953

IUPAC4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NCCN2CCOCC2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H28F3N7O2/c1-19-4-5-20(15-26(19)38-18-25(35-36-38)21-3-2-8-32-17-21)27(39)34-24-16-22(28(29,30)31)6-7-23(24)33-9-10-37-11-13-40-14-12-37/h2-8,15-18,33H,9-14H2,1H3,(H,34,39)
InChIKeyXFRDFURSTDDRRC-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.65
Rot. Bonds8

About 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58366953) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID58366953
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NCCN2CCOCC2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H28F3N7O2/c1-19-4-5-20(15-26(19)38-18-25(35-36-38)21-3-2-8-32-17-21)27(39)34-24-16-22(28(29,30)31)6-7-23(24)33-9-10-37-11-13-40-14-12-37/h2-8,15-18,33H,9-14H2,1H3,(H,34,39)
InChIKeyXFRDFURSTDDRRC-UHFFFAOYSA-N
XLogP4.65
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58366953) is 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NCCN2CCOCC2)cc1-n1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is XFRDFURSTDDRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-19-4-5-20(15-26(19)38-18-25(35-36-38)21-3-2-8-32-17-21)27(39)34-24-16-22(28(29,30)31)6-7-23(24)33-9-10-37-11-13-40-14-12-37/h2-8,15-18,33H,9-14H2,1H3,(H,34,39).
What are the key properties of 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 551.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-morpholin-4-ylethylamino)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).