6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

C25H29F4N7 — CID 130255714

IUPAC6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)ncn1
InChIInChI=1S/C25H29F4N7/c1-30-22-14-23(32-16-31-22)35-9-5-17(6-10-35)24-33-21(15-36(24)12-11-34-7-2-8-34)18-3-4-20(26)19(13-18)25(27,28)29/h3-4,13-17H,2,5-12H2,1H3,(H,30,31,32)
InChIKeyYAFHAEMSBUCJST-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.63
Rot. Bonds7

About 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 130255714) has the molecular formula C25H29F4N7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
PubChem CID130255714
Molecular FormulaC25H29F4N7
Molecular Weight503.55 g/mol
Exact Mass503.24
IUPAC Name6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)ncn1
InChIInChI=1S/C25H29F4N7/c1-30-22-14-23(32-16-31-22)35-9-5-17(6-10-35)24-33-21(15-36(24)12-11-34-7-2-8-34)18-3-4-20(26)19(13-18)25(27,28)29/h3-4,13-17H,2,5-12H2,1H3,(H,30,31,32)
InChIKeyYAFHAEMSBUCJST-UHFFFAOYSA-N
XLogP4.63
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (CID 130255714) is 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is CNc1cc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)ncn1.
What is the InChIKey of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is YAFHAEMSBUCJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N7/c1-30-22-14-23(32-16-31-22)35-9-5-17(6-10-35)24-33-21(15-36(24)12-11-34-7-2-8-34)18-3-4-20(26)19(13-18)25(27,28)29/h3-4,13-17H,2,5-12H2,1H3,(H,30,31,32).
What are the key properties of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 503.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130255714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).