[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide

C22H20F4N5O- — CID 158938059

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide
SMILES[NH-]Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H20F4N5O/c23-18-3-1-2-4-20(18)30-9-11-31(12-10-30)21-28-16(14-27)13-19(29-21)15-5-7-17(8-6-15)32-22(24,25)26/h1-8,13,27H,9-12,14H2/q-1
InChIKeyJJXAFKMLPLVNDD-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.06
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide

[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide (PubChem CID 158938059) has the molecular formula C22H20F4N5O- and a molecular weight of 446.43 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide
PubChem CID158938059
Molecular FormulaC22H20F4N5O-
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide
SMILES[NH-]Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H20F4N5O/c23-18-3-1-2-4-20(18)30-9-11-31(12-10-30)21-28-16(14-27)13-19(29-21)15-5-7-17(8-6-15)32-22(24,25)26/h1-8,13,27H,9-12,14H2/q-1
InChIKeyJJXAFKMLPLVNDD-UHFFFAOYSA-N
XLogP5.06
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine
CID 68758459
[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylazanide
CID 157303748
(2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 87173028
N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 91216457
4-piperidin-1-yl-2,6-bis[4-(trifluoromethoxy)phenyl]pyridine
CID 11634401
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832788
(2S)-1-(4-chloro-2-fluorophenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 87173062
[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine
CID 28904578
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-phenylpyrimidine
CID 35271779
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
2,6-bis[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine
CID 134618302

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide (CID 158938059) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide is [NH-]Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide?
The InChIKey is JJXAFKMLPLVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N5O/c23-18-3-1-2-4-20(18)30-9-11-31(12-10-30)21-28-16(14-27)13-19(29-21)15-5-7-17(8-6-15)32-22(24,25)26/h1-8,13,27H,9-12,14H2/q-1.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide has a molecular weight of 446.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylazanide is sourced from PubChem (CID 158938059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).