2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

C21H18F4N6O — CID 135389219

IUPAC2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C21H18F4N6O/c22-17-2-1-13(11-16(17)21(23,24)25)19-28-12-15(3-7-26)31(19)18-4-8-27-20(30-18)29-14-5-9-32-10-6-14/h1-2,4,8,11-12,14H,3,5-6,9-10H2,(H,27,29,30)
InChIKeyQUAMEPWGALLEMV-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.14
Rot. Bonds5

About 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (PubChem CID 135389219) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
PubChem CID135389219
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C21H18F4N6O/c22-17-2-1-13(11-16(17)21(23,24)25)19-28-12-15(3-7-26)31(19)18-4-8-27-20(30-18)29-14-5-9-32-10-6-14/h1-2,4,8,11-12,14H,3,5-6,9-10H2,(H,27,29,30)
InChIKeyQUAMEPWGALLEMV-UHFFFAOYSA-N
XLogP4.14
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (CID 135389219) is 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The InChIKey is QUAMEPWGALLEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O/c22-17-2-1-13(11-16(17)21(23,24)25)19-28-12-15(3-7-26)31(19)18-4-8-27-20(30-18)29-14-5-9-32-10-6-14/h1-2,4,8,11-12,14H,3,5-6,9-10H2,(H,27,29,30).
What are the key properties of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile has a molecular weight of 446.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is sourced from PubChem (CID 135389219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).