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

C28H27ClF3N7O — CID 58366729

IUPAC1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C28H27ClF3N7O/c1-18-4-5-19(10-25(18)39-16-24(36-37-39)21-14-33-17-34-15-21)11-26(40)20-12-22(28(30,31)32)27(29)23(13-20)35-6-9-38-7-2-3-8-38/h4-5,10,12-17,35H,2-3,6-9,11H2,1H3
InChIKeyOIMWTNWFMWXQOD-UHFFFAOYSA-N
MW570.02 g/mol
LogP5.64
Rot. Bonds9

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

1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 58366729) has the molecular formula C28H27ClF3N7O and a molecular weight of 570.02 g/mol. Its IUPAC name is 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID58366729
Molecular FormulaC28H27ClF3N7O
Molecular Weight570.02 g/mol
Exact Mass569.19
IUPAC Name1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C28H27ClF3N7O/c1-18-4-5-19(10-25(18)39-16-24(36-37-39)21-14-33-17-34-15-21)11-26(40)20-12-22(28(30,31)32)27(29)23(13-20)35-6-9-38-7-2-3-8-38/h4-5,10,12-17,35H,2-3,6-9,11H2,1H3
InChIKeyOIMWTNWFMWXQOD-UHFFFAOYSA-N
XLogP5.64
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146293967
N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392448
2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392531
N-(2,4-dimethyl-6-phenylpyrimidin-5-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 129064988
US11352354, Example V-c-14
CID 146621561
N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
CID 25172467
1-[4-Fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366308
3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366331
1-[3-[2-(Dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366352
4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366396
1-[4-Chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
CID 58366409
1-[3-(4-Ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366413

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 58366729) is 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is OIMWTNWFMWXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O/c1-18-4-5-19(10-25(18)39-16-24(36-37-39)21-14-33-17-34-15-21)11-26(40)20-12-22(28(30,31)32)27(29)23(13-20)35-6-9-38-7-2-3-8-38/h4-5,10,12-17,35H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 570.02 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 58366729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).