6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine

C26H31F4N7 — CID 89450278

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine
SMILESCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCC2)CC1
InChIInChI=1S/C26H31F4N7/c1-17-23(31)32-16-33-24(17)36-10-6-18(7-11-36)25-34-22(15-37(25)13-12-35-8-2-3-9-35)19-4-5-21(27)20(14-19)26(28,29)30/h4-5,14-16,18H,2-3,6-13H2,1H3,(H2,31,32,33)
InChIKeyRECCKGZZXRVOCZ-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.87
Rot. Bonds6

About 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine (PubChem CID 89450278) has the molecular formula C26H31F4N7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine
PubChem CID89450278
Molecular FormulaC26H31F4N7
Molecular Weight517.58 g/mol
Exact Mass517.26
IUPAC Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine
SMILESCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCC2)CC1
InChIInChI=1S/C26H31F4N7/c1-17-23(31)32-16-33-24(17)36-10-6-18(7-11-36)25-34-22(15-37(25)13-12-35-8-2-3-9-35)19-4-5-21(27)20(14-19)26(28,29)30/h4-5,14-16,18H,2-3,6-13H2,1H3,(H2,31,32,33)
InChIKeyRECCKGZZXRVOCZ-UHFFFAOYSA-N
XLogP4.87
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine (CID 89450278) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine is Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCC2)CC1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine?
The InChIKey is RECCKGZZXRVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N7/c1-17-23(31)32-16-33-24(17)36-10-6-18(7-11-36)25-34-22(15-37(25)13-12-35-8-2-3-9-35)19-4-5-21(27)20(14-19)26(28,29)30/h4-5,14-16,18H,2-3,6-13H2,1H3,(H2,31,32,33).
What are the key properties of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine has a molecular weight of 517.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 89450278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).