6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine

C30H37F5N6O — CID 123241897

IUPAC6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine
SMILESCCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCC(C)C2CCCC2)C(F)C1
InChIInChI=1S/C30H37F5N6O/c1-3-42-26-27(36)37-17-38-29(26)40-13-11-21(24(32)15-40)28-39-25(20-8-9-23(31)22(14-20)30(33,34)35)16-41(28)12-10-18(2)19-6-4-5-7-19/h8-9,14,16-19,21,24H,3-7,10-13,15H2,1-2H3,(H2,36,37,38)
InChIKeyMIYYJWXLEHFWCQ-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.03
Rot. Bonds9

About 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine

6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine (PubChem CID 123241897) has the molecular formula C30H37F5N6O and a molecular weight of 592.66 g/mol. Its IUPAC name is 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine
PubChem CID123241897
Molecular FormulaC30H37F5N6O
Molecular Weight592.66 g/mol
Exact Mass592.29
IUPAC Name6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine
SMILESCCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCC(C)C2CCCC2)C(F)C1
InChIInChI=1S/C30H37F5N6O/c1-3-42-26-27(36)37-17-38-29(26)40-13-11-21(24(32)15-40)28-39-25(20-8-9-23(31)22(14-20)30(33,34)35)16-41(28)12-10-18(2)19-6-4-5-7-19/h8-9,14,16-19,21,24H,3-7,10-13,15H2,1-2H3,(H2,36,37,38)
InChIKeyMIYYJWXLEHFWCQ-UHFFFAOYSA-N
XLogP7.03
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-Fluoro-phenyl)-3-(3-morpholin-4-yl-propyl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 9800117
1-(3-Morpholinopropyl)-4-[3-(trifluoromethyl)phenyl]-5-(4-pyridyl)-1H-imidazole
CID 10525956
4-{3-[4-(4-Fluoro-phenyl)-5-(2-methoxy-pyrimidin-4-yl)-imidazol-1-yl]-propyl}-morpholine
CID 44269265
N-(4-Fluoro-2-(trifluoromethyl)benzyl)-5-methoxy-2-(pyridin-2-yl)pyrimidin-4-amine
CID 70686766
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 71586683
4-Amino-6-{4-[4-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-pyrimidine-5-carbonitrile
CID 89442464
6-(4-(1-(2-(Dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)-5-ethylpyrimidin-4-amine
CID 89442465
5-(4-Fluoro-phenyl)-6-{4-[4-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-pyrimidin-4-ylamine
CID 89442482
6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89442484
5-(3-Fluoro-phenyl)-6-{4-[4-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-pyrimidin-4-ylamine
CID 89442595
6-{4-[1-(2-Dimethylamino-ethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]-piperidin-1-yl}-5-vinyl-pyrimidin-4-ylamine
CID 89442640
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-methoxy-pyrimidin-4-ylamine
CID 89442709

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine?
The IUPAC name of 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine (CID 123241897) is 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine.
What is the SMILES notation for 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine?
The canonical SMILES for 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine is CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCC(C)C2CCCC2)C(F)C1.
What is the InChIKey of 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine?
The InChIKey is MIYYJWXLEHFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5N6O/c1-3-42-26-27(36)37-17-38-29(26)40-13-11-21(24(32)15-40)28-39-25(20-8-9-23(31)22(14-20)30(33,34)35)16-41(28)12-10-18(2)19-6-4-5-7-19/h8-9,14,16-19,21,24H,3-7,10-13,15H2,1-2H3,(H2,36,37,38).
What are the key properties of 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine?
6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine has a molecular weight of 592.66 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(3-cyclopentylbutyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-5-ethoxypyrimidin-4-amine is sourced from PubChem (CID 123241897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).