2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine

C29H31F3N6O — CID 171349797

IUPAC2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIInChI=1S/C29H31F3N6O/c1-19-15-20(2)17-24(16-19)39-28-34-11-7-25(36-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-38(27)23-8-12-37(13-9-23)14-10-33/h3-7,11,15-18,23H,8-10,12-14,33H2,1-2H3
InChIKeyMBTPASBIFTUPRT-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.03
Rot. Bonds7

About 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine

2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine (PubChem CID 171349797) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine
PubChem CID171349797
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIInChI=1S/C29H31F3N6O/c1-19-15-20(2)17-24(16-19)39-28-34-11-7-25(36-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-38(27)23-8-12-37(13-9-23)14-10-33/h3-7,11,15-18,23H,8-10,12-14,33H2,1-2H3
InChIKeyMBTPASBIFTUPRT-UHFFFAOYSA-N
XLogP6.03
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine (CID 171349797) is 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine is Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1.
What is the InChIKey of 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
The InChIKey is MBTPASBIFTUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-19-15-20(2)17-24(16-19)39-28-34-11-7-25(36-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-38(27)23-8-12-37(13-9-23)14-10-33/h3-7,11,15-18,23H,8-10,12-14,33H2,1-2H3.
What are the key properties of 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine has a molecular weight of 536.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 171349797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).