2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine

C32H37F3N6O — CID 166119761

IUPAC2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
InChIInChI=1S/C32H37F3N6O/c1-5-23-18-22(2)19-27(20-23)42-31-36-13-10-28(38-31)30-29(24-6-8-25(9-7-24)32(33,34)35)37-21-41(30)26-11-14-40(15-12-26)17-16-39(3)4/h6-10,13,18-21,26H,5,11-12,14-17H2,1-4H3
InChIKeyHCFLSFWYYKTMAK-UHFFFAOYSA-N
MW578.68 g/mol
LogP6.89
Rot. Bonds9

About 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine

2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine (PubChem CID 166119761) has the molecular formula C32H37F3N6O and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
PubChem CID166119761
Molecular FormulaC32H37F3N6O
Molecular Weight578.68 g/mol
Exact Mass578.30
IUPAC Name2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
InChIInChI=1S/C32H37F3N6O/c1-5-23-18-22(2)19-27(20-23)42-31-36-13-10-28(38-31)30-29(24-6-8-25(9-7-24)32(33,34)35)37-21-41(30)26-11-14-40(15-12-26)17-16-39(3)4/h6-10,13,18-21,26H,5,11-12,14-17H2,1-4H3
InChIKeyHCFLSFWYYKTMAK-UHFFFAOYSA-N
XLogP6.89
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine (CID 166119761) is 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine is CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1.
What is the InChIKey of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?
The InChIKey is HCFLSFWYYKTMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-5-23-18-22(2)19-27(20-23)42-31-36-13-10-28(38-31)30-29(24-6-8-25(9-7-24)32(33,34)35)37-21-41(30)26-11-14-40(15-12-26)17-16-39(3)4/h6-10,13,18-21,26H,5,11-12,14-17H2,1-4H3.
What are the key properties of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?
2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine has a molecular weight of 578.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 166119761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).