1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

C27H29ClF3N7O — CID 58366409

IUPAC1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29ClF3N7O/c1-16-6-7-18(10-24(16)38-15-23(34-35-38)20-14-33-37(5)17(20)2)11-25(39)19-12-21(27(29,30)31)26(28)22(13-19)32-8-9-36(3)4/h6-7,10,12-15,32H,8-9,11H2,1-5H3
InChIKeyLPVUVPLKVFXCRF-UHFFFAOYSA-N
MW560.02 g/mol
LogP5.36
Rot. Bonds9

About 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366409) has the molecular formula C27H29ClF3N7O and a molecular weight of 560.02 g/mol. Its IUPAC name is 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
PubChem CID58366409
Molecular FormulaC27H29ClF3N7O
Molecular Weight560.02 g/mol
Exact Mass559.21
IUPAC Name1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29ClF3N7O/c1-16-6-7-18(10-24(16)38-15-23(34-35-38)20-14-33-37(5)17(20)2)11-25(39)19-12-21(27(29,30)31)26(28)22(13-19)32-8-9-36(3)4/h6-7,10,12-15,32H,8-9,11H2,1-5H3
InChIKeyLPVUVPLKVFXCRF-UHFFFAOYSA-N
XLogP5.36
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135617
N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25170397
N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25170585
3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171218
N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172463
N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172464
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25172650
N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 45256805
N-[(2-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
CID 58047864
N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
CID 58047865
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366307
2-[3-[4-(1,5-Dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
CID 58366318

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The IUPAC name of 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) is 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The InChIKey is LPVUVPLKVFXCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O/c1-16-6-7-18(10-24(16)38-15-23(34-35-38)20-14-33-37(5)17(20)2)11-25(39)19-12-21(27(29,30)31)26(28)22(13-19)32-8-9-36(3)4/h6-7,10,12-15,32H,8-9,11H2,1-5H3.
What are the key properties of 1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
1-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 560.02 g/mol, XLogP of 5.36, 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-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).