N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine

C33H39F3N6O — CID 163196284

IUPACN,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine
SMILESCc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
InChIInChI=1S/C33H39F3N6O/c1-22(2)25-7-6-23(3)29(20-25)43-32-37-15-12-28(39-32)31-30(24-8-10-26(11-9-24)33(34,35)36)38-21-42(31)27-13-16-41(17-14-27)19-18-40(4)5/h6-12,15,20-22,27H,13-14,16-19H2,1-5H3
InChIKeyCWBUVSFBCHVOPH-UHFFFAOYSA-N
MW592.71 g/mol
LogP7.45
Rot. Bonds9

About N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine

N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine (PubChem CID 163196284) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine
PubChem CID163196284
Molecular FormulaC33H39F3N6O
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC NameN,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine
SMILESCc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
InChIInChI=1S/C33H39F3N6O/c1-22(2)25-7-6-23(3)29(20-25)43-32-37-15-12-28(39-32)31-30(24-8-10-26(11-9-24)33(34,35)36)38-21-42(31)27-13-16-41(17-14-27)19-18-40(4)5/h6-12,15,20-22,27H,13-14,16-19H2,1-5H3
InChIKeyCWBUVSFBCHVOPH-UHFFFAOYSA-N
XLogP7.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine (CID 163196284) is N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine is Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1.
What is the InChIKey of N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
The InChIKey is CWBUVSFBCHVOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O/c1-22(2)25-7-6-23(3)29(20-25)43-32-37-15-12-28(39-32)31-30(24-8-10-26(11-9-24)33(34,35)36)38-21-42(31)27-13-16-41(17-14-27)19-18-40(4)5/h6-12,15,20-22,27H,13-14,16-19H2,1-5H3.
What are the key properties of N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine?
N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine has a molecular weight of 592.71 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 163196284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).