(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone

C28H31F3N4O — CID 42802412

IUPAC(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3C)CC2)cc1
InChIInChI=1S/C28H31F3N4O/c1-4-5-7-21-10-12-22(13-11-21)27(36)35-16-14-34(15-17-35)26-19(2)20(3)32-25(33-26)23-8-6-9-24(18-23)28(29,30)31/h6,8-13,18H,4-5,7,14-17H2,1-3H3
InChIKeyLGAOWGCGAHNCCY-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.08
Rot. Bonds6

About (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone

(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42802412) has the molecular formula C28H31F3N4O and a molecular weight of 496.58 g/mol. Its IUPAC name is (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42802412
Molecular FormulaC28H31F3N4O
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3C)CC2)cc1
InChIInChI=1S/C28H31F3N4O/c1-4-5-7-21-10-12-22(13-11-21)27(36)35-16-14-34(15-17-35)26-19(2)20(3)32-25(33-26)23-8-6-9-24(18-23)28(29,30)31/h6,8-13,18H,4-5,7,14-17H2,1-3H3
InChIKeyLGAOWGCGAHNCCY-UHFFFAOYSA-N
XLogP6.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42802412) is (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone is CCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3C)CC2)cc1.
What is the InChIKey of (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is LGAOWGCGAHNCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O/c1-4-5-7-21-10-12-22(13-11-21)27(36)35-16-14-34(15-17-35)26-19(2)20(3)32-25(33-26)23-8-6-9-24(18-23)28(29,30)31/h6,8-13,18H,4-5,7,14-17H2,1-3H3.
What are the key properties of (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 496.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42802412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).