1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C26H26Cl2F3N7O — CID 89467051

IUPAC1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C(F)(F)F)cc2)c1CNC1=NCCN1
InChIInChI=1S/C26H26Cl2F3N7O/c27-18-8-9-21(20(28)14-18)38-23(16-4-6-17(7-5-16)26(29,30)31)19(15-34-25-32-10-11-33-25)22(35-38)24(39)36-37-12-2-1-3-13-37/h4-9,14H,1-3,10-13,15H2,(H,36,39)(H2,32,33,34)
InChIKeyXLICBGBGBJUHKB-UHFFFAOYSA-N
MW580.44 g/mol
LogP5.04
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 89467051) has the molecular formula C26H26Cl2F3N7O and a molecular weight of 580.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID89467051
Molecular FormulaC26H26Cl2F3N7O
Molecular Weight580.44 g/mol
Exact Mass579.15
IUPAC Name1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C(F)(F)F)cc2)c1CNC1=NCCN1
InChIInChI=1S/C26H26Cl2F3N7O/c27-18-8-9-21(20(28)14-18)38-23(16-4-6-17(7-5-16)26(29,30)31)19(15-34-25-32-10-11-33-25)22(35-38)24(39)36-37-12-2-1-3-13-37/h4-9,14H,1-3,10-13,15H2,(H,36,39)(H2,32,33,34)
InChIKeyXLICBGBGBJUHKB-UHFFFAOYSA-N
XLogP5.04
TPSA86.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.44
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid
CID 89466656
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methyl-methylcarbamic acid
CID 89467055
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232563
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474657
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
CID 89467014
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
1-(2,4-dichlorophenyl)-4-methyl-5-[4-(2-methylcyclopropyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 71089151
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 89467051) is 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C(F)(F)F)cc2)c1CNC1=NCCN1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is XLICBGBGBJUHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N7O/c27-18-8-9-21(20(28)14-18)38-23(16-4-6-17(7-5-16)26(29,30)31)19(15-34-25-32-10-11-33-25)22(35-38)24(39)36-37-12-2-1-3-13-37/h4-9,14H,1-3,10-13,15H2,(H,36,39)(H2,32,33,34).
What are the key properties of 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 580.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 89467051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).