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

C31H35F3N6O — CID 166119758

IUPAC2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCN(CCN(C)C)C3)n2)c1
InChIInChI=1S/C31H35F3N6O/c1-5-22-16-21(2)17-26(18-22)41-30-35-12-10-27(37-30)29-28(23-6-8-24(9-7-23)31(32,33)34)36-20-40(29)25-11-13-39(19-25)15-14-38(3)4/h6-10,12,16-18,20,25H,5,11,13-15,19H2,1-4H3/t25-/m0/s1
InChIKeyAOSGLSOVCNXWOU-VWLOTQADSA-N
MW564.66 g/mol
LogP6.50
Rot. Bonds9

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

2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine (PubChem CID 166119758) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine
PubChem CID166119758
Molecular FormulaC31H35F3N6O
Molecular Weight564.66 g/mol
Exact Mass564.28
IUPAC Name2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCN(CCN(C)C)C3)n2)c1
InChIInChI=1S/C31H35F3N6O/c1-5-22-16-21(2)17-26(18-22)41-30-35-12-10-27(37-30)29-28(23-6-8-24(9-7-23)31(32,33)34)36-20-40(29)25-11-13-39(19-25)15-14-38(3)4/h6-10,12,16-18,20,25H,5,11,13-15,19H2,1-4H3/t25-/m0/s1
InChIKeyAOSGLSOVCNXWOU-VWLOTQADSA-N
XLogP6.50
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine (CID 166119758) is 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine is CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCN(CCN(C)C)C3)n2)c1.
What is the InChIKey of 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine?
The InChIKey is AOSGLSOVCNXWOU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-5-22-16-21(2)17-26(18-22)41-30-35-12-10-27(37-30)29-28(23-6-8-24(9-7-23)31(32,33)34)36-20-40(29)25-11-13-39(19-25)15-14-38(3)4/h6-10,12,16-18,20,25H,5,11,13-15,19H2,1-4H3/t25-/m0/s1.
What are the key properties of 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine?
2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine has a molecular weight of 564.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 166119758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).