[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C29H25F3N4O — CID 42666881

IUPAC[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H25F3N4O/c1-20-18-26(34-27(33-20)24-8-5-9-25(19-24)29(30,31)32)35-14-16-36(17-15-35)28(37)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18-19H,14-17H2,1H3
InChIKeyFUXSEUKRYYGYTD-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.10
Rot. Bonds4

About [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 42666881) has the molecular formula C29H25F3N4O and a molecular weight of 502.54 g/mol. Its IUPAC name is [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID42666881
Molecular FormulaC29H25F3N4O
Molecular Weight502.54 g/mol
Exact Mass502.20
IUPAC Name[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H25F3N4O/c1-20-18-26(34-27(33-20)24-8-5-9-25(19-24)29(30,31)32)35-14-16-36(17-15-35)28(37)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18-19H,14-17H2,1H3
InChIKeyFUXSEUKRYYGYTD-UHFFFAOYSA-N
XLogP6.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42802388
(2-methoxyphenyl)-[4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802624
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 27477571
(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802674
4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42666927
(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802457
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
[4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42802499
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 42802864
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802412

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 42666881) is [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is FUXSEUKRYYGYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O/c1-20-18-26(34-27(33-20)24-8-5-9-25(19-24)29(30,31)32)35-14-16-36(17-15-35)28(37)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18-19H,14-17H2,1H3.
What are the key properties of [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 502.54 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 42666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).