4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide

C27H26F3N7O2 — CID 58366665

IUPAC4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C27H26F3N7O2/c1-18-4-5-19(10-25(18)37-16-24(34-35-37)20-14-31-17-32-15-20)26(38)33-22-11-21(27(28,29)30)12-23(13-22)39-9-8-36-6-2-3-7-36/h4-5,10-17H,2-3,6-9H2,1H3,(H,33,38)
InChIKeyMEDUNHGQZCSOHE-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.78
Rot. Bonds8

About 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366665) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366665
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C27H26F3N7O2/c1-18-4-5-19(10-25(18)37-16-24(34-35-37)20-14-31-17-32-15-20)26(38)33-22-11-21(27(28,29)30)12-23(13-22)39-9-8-36-6-2-3-7-36/h4-5,10-17H,2-3,6-9H2,1H3,(H,33,38)
InChIKeyMEDUNHGQZCSOHE-UHFFFAOYSA-N
XLogP4.78
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 58366665) is 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MEDUNHGQZCSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-18-4-5-19(10-25(18)37-16-24(34-35-37)20-14-31-17-32-15-20)26(38)33-22-11-21(27(28,29)30)12-23(13-22)39-9-8-36-6-2-3-7-36/h4-5,10-17H,2-3,6-9H2,1H3,(H,33,38).
What are the key properties of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 537.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).