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

C26H21F9N4O — CID 42666888

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C26H21F9N4O/c1-14-15(2)36-21(16-4-3-5-18(10-16)24(27,28)29)37-22(14)38-6-8-39(9-7-38)23(40)17-11-19(25(30,31)32)13-20(12-17)26(33,34)35/h3-5,10-13H,6-9H2,1-2H3
InChIKeyKMNBKOLHTXZPAC-UHFFFAOYSA-N
MW576.46 g/mol
LogP6.78
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42666888) has the molecular formula C26H21F9N4O and a molecular weight of 576.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42666888
Molecular FormulaC26H21F9N4O
Molecular Weight576.46 g/mol
Exact Mass576.16
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C26H21F9N4O/c1-14-15(2)36-21(16-4-3-5-18(10-16)24(27,28)29)37-22(14)38-6-8-39(9-7-38)23(40)17-11-19(25(30,31)32)13-20(12-17)26(33,34)35/h3-5,10-13H,6-9H2,1-2H3
InChIKeyKMNBKOLHTXZPAC-UHFFFAOYSA-N
XLogP6.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802412
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802648
4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 24718661
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
[4-[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42802463
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666881
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42802388
1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802685
[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 133316654
[4-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 171988085
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 133319218

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42666888) is [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is KMNBKOLHTXZPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F9N4O/c1-14-15(2)36-21(16-4-3-5-18(10-16)24(27,28)29)37-22(14)38-6-8-39(9-7-38)23(40)17-11-19(25(30,31)32)13-20(12-17)26(33,34)35/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 576.46 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42666888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).