2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine

C29H30F3N5O — CID 165413187

IUPAC2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
SMILESCc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIInChI=1S/C29H30F3N5O/c1-18(2)21-5-4-19(3)25(16-21)38-28-34-15-12-24(36-28)27-26(20-6-8-22(9-7-20)29(30,31)32)35-17-37(27)23-10-13-33-14-11-23/h4-9,12,15-18,23,33H,10-11,13-14H2,1-3H3
InChIKeyULDFEUPLPPWJDA-UHFFFAOYSA-N
MW521.59 g/mol
LogP7.17
Rot. Bonds6

About 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine

2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine (PubChem CID 165413187) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
PubChem CID165413187
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
SMILESCc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIInChI=1S/C29H30F3N5O/c1-18(2)21-5-4-19(3)25(16-21)38-28-34-15-12-24(36-28)27-26(20-6-8-22(9-7-20)29(30,31)32)35-17-37(27)23-10-13-33-14-11-23/h4-9,12,15-18,23,33H,10-11,13-14H2,1-3H3
InChIKeyULDFEUPLPPWJDA-UHFFFAOYSA-N
XLogP7.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine (CID 165413187) is 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine is Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
The InChIKey is ULDFEUPLPPWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-18(2)21-5-4-19(3)25(16-21)38-28-34-15-12-24(36-28)27-26(20-6-8-22(9-7-20)29(30,31)32)35-17-37(27)23-10-13-33-14-11-23/h4-9,12,15-18,23,33H,10-11,13-14H2,1-3H3.
What are the key properties of 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine has a molecular weight of 521.59 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine is sourced from PubChem (CID 165413187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).