2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

C29H30F3N7O — CID 58366852

IUPAC2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C29H30F3N7O/c1-19-5-6-21(11-27(19)39-17-26(36-37-39)23-15-33-18-34-16-23)12-28(40)22-13-24(29(30,31)32)20(2)25(14-22)35-7-10-38-8-3-4-9-38/h5-6,11,13-18,35H,3-4,7-10,12H2,1-2H3
InChIKeyMQOLJCHICATBCT-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.29
Rot. Bonds9

About 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366852) has the molecular formula C29H30F3N7O and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366852
Molecular FormulaC29H30F3N7O
Molecular Weight549.60 g/mol
Exact Mass549.25
IUPAC Name2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C29H30F3N7O/c1-19-5-6-21(11-27(19)39-17-26(36-37-39)23-15-33-18-34-16-23)12-28(40)22-13-24(29(30,31)32)20(2)25(14-22)35-7-10-38-8-3-4-9-38/h5-6,11,13-18,35H,3-4,7-10,12H2,1-2H3
InChIKeyMQOLJCHICATBCT-UHFFFAOYSA-N
XLogP5.29
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (CID 58366852) is 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MQOLJCHICATBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O/c1-19-5-6-21(11-27(19)39-17-26(36-37-39)23-15-33-18-34-16-23)12-28(40)22-13-24(29(30,31)32)20(2)25(14-22)35-7-10-38-8-3-4-9-38/h5-6,11,13-18,35H,3-4,7-10,12H2,1-2H3.
What are the key properties of 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 549.60 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).