4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride

C27H21ClF3N7O — CID 142785648

IUPAC4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride
SMILESCc1cn(-c2cc(N(c3ccc(C(N)=O)cc3)c3nccc(-c4cccnc4)n3)cc(C(F)(F)F)c2)cn1.Cl
InChIInChI=1S/C27H20F3N7O.ClH/c1-17-15-36(16-34-17)22-11-20(27(28,29)30)12-23(13-22)37(21-6-4-18(5-7-21)25(31)38)26-33-10-8-24(35-26)19-3-2-9-32-14-19;/h2-16H,1H3,(H2,31,38);1H
InChIKeyYDNCDWRPCCIKBU-UHFFFAOYSA-N
MW551.96 g/mol
LogP6.04
Rot. Bonds6

About 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride

4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride (PubChem CID 142785648) has the molecular formula C27H21ClF3N7O and a molecular weight of 551.96 g/mol. Its IUPAC name is 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride
PubChem CID142785648
Molecular FormulaC27H21ClF3N7O
Molecular Weight551.96 g/mol
Exact Mass551.14
IUPAC Name4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride
SMILESCc1cn(-c2cc(N(c3ccc(C(N)=O)cc3)c3nccc(-c4cccnc4)n3)cc(C(F)(F)F)c2)cn1.Cl
InChIInChI=1S/C27H20F3N7O.ClH/c1-17-15-36(16-34-17)22-11-20(27(28,29)30)12-23(13-22)37(21-6-4-18(5-7-21)25(31)38)26-33-10-8-24(35-26)19-3-2-9-32-14-19;/h2-16H,1H3,(H2,31,38);1H
InChIKeyYDNCDWRPCCIKBU-UHFFFAOYSA-N
XLogP6.04
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 91409436
[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid
CID 66913136
4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide
CID 142778928
tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 56961508
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 171390255
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490
5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide
CID 11956544
4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164898147
butane-1,1-disulfonic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 118865666

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride?
The IUPAC name of 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride (CID 142785648) is 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride.
What is the SMILES notation for 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride?
The canonical SMILES for 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride is Cc1cn(-c2cc(N(c3ccc(C(N)=O)cc3)c3nccc(-c4cccnc4)n3)cc(C(F)(F)F)c2)cn1.Cl.
What is the InChIKey of 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride?
The InChIKey is YDNCDWRPCCIKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O.ClH/c1-17-15-36(16-34-17)22-11-20(27(28,29)30)12-23(13-22)37(21-6-4-18(5-7-21)25(31)38)26-33-10-8-24(35-26)19-3-2-9-32-14-19;/h2-16H,1H3,(H2,31,38);1H.
What are the key properties of 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride?
4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride has a molecular weight of 551.96 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylimidazol-1-yl)-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethyl)anilino]benzamide;hydrochloride is sourced from PubChem (CID 142785648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).