4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C27H25Cl2F3N4O — CID 154613348

IUPAC4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCN(C)CCNC(=O)c1ccc(-n2ncc(-c3ccc(Cl)cc3)c2-c2ccccc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C27H24ClF3N4O.ClH/c1-34(2)16-15-32-26(36)19-9-13-21(14-10-19)35-25(22-5-3-4-6-24(22)27(29,30)31)23(17-33-35)18-7-11-20(28)12-8-18;/h3-14,17H,15-16H2,1-2H3,(H,32,36);1H
InChIKeyGBEFMXBTXRSCPZ-UHFFFAOYSA-N
MW549.42 g/mol
LogP6.59
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 154613348) has the molecular formula C27H25Cl2F3N4O and a molecular weight of 549.42 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
PubChem CID154613348
Molecular FormulaC27H25Cl2F3N4O
Molecular Weight549.42 g/mol
Exact Mass548.14
IUPAC Name4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCN(C)CCNC(=O)c1ccc(-n2ncc(-c3ccc(Cl)cc3)c2-c2ccccc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C27H24ClF3N4O.ClH/c1-34(2)16-15-32-26(36)19-9-13-21(14-10-19)35-25(22-5-3-4-6-24(22)27(29,30)31)23(17-33-35)18-7-11-20(28)12-8-18;/h3-14,17H,15-16H2,1-2H3,(H,32,36);1H
InChIKeyGBEFMXBTXRSCPZ-UHFFFAOYSA-N
XLogP6.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.42
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 154613348) is 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CN(C)CCNC(=O)c1ccc(-n2ncc(-c3ccc(Cl)cc3)c2-c2ccccc2C(F)(F)F)cc1.Cl.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is GBEFMXBTXRSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O.ClH/c1-34(2)16-15-32-26(36)19-9-13-21(14-10-19)35-25(22-5-3-4-6-24(22)27(29,30)31)23(17-33-35)18-7-11-20(28)12-8-18;/h3-14,17H,15-16H2,1-2H3,(H,32,36);1H.
What are the key properties of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 549.42 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 154613348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).