3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine

C18H14Cl2F3N5O — CID 135310555

IUPAC3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine
SMILESNC1CC(Oc2ncc(Cl)c(-n3cnc(-c4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1
InChIInChI=1S/C18H14Cl2F3N5O/c19-13-2-1-9(3-12(13)18(21,22)23)15-7-28(8-26-15)16-14(20)6-25-17(27-16)29-11-4-10(24)5-11/h1-3,6-8,10-11H,4-5,24H2
InChIKeyHDPYQVWNYUKTIS-UHFFFAOYSA-N
MW444.24 g/mol
LogP4.52
Rot. Bonds4

About 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine

3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine (PubChem CID 135310555) has the molecular formula C18H14Cl2F3N5O and a molecular weight of 444.24 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine
PubChem CID135310555
Molecular FormulaC18H14Cl2F3N5O
Molecular Weight444.24 g/mol
Exact Mass443.05
IUPAC Name3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine
SMILESNC1CC(Oc2ncc(Cl)c(-n3cnc(-c4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1
InChIInChI=1S/C18H14Cl2F3N5O/c19-13-2-1-9(3-12(13)18(21,22)23)15-7-28(8-26-15)16-14(20)6-25-17(27-16)29-11-4-10(24)5-11/h1-3,6-8,10-11H,4-5,24H2
InChIKeyHDPYQVWNYUKTIS-UHFFFAOYSA-N
XLogP4.52
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 130466741
2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-amine
CID 66868091
4-(3,4-dichlorophenyl)-2-(4-pyridin-3-ylimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 141185318
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]imidazole
CID 18755590
5-chloro-2-phenyl-4-(trifluoromethyl)pyridine
CID 133097706
3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutan-1-amine
CID 146203808
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine;dihydrochloride
CID 90169763
4-[4-chloro-3-(trifluoromethyl)phenyl]pyridine
CID 620912
[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
CID 165408208
2,5-dichloro-4-(trifluoromethyl)pyridine
CID 26986016
4-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine;hydrochloride
CID 90169604

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine?
The IUPAC name of 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine (CID 135310555) is 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine.
What is the SMILES notation for 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine?
The canonical SMILES for 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine is NC1CC(Oc2ncc(Cl)c(-n3cnc(-c4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1.
What is the InChIKey of 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine?
The InChIKey is HDPYQVWNYUKTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O/c19-13-2-1-9(3-12(13)18(21,22)23)15-7-28(8-26-15)16-14(20)6-25-17(27-16)29-11-4-10(24)5-11/h1-3,6-8,10-11H,4-5,24H2.
What are the key properties of 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine?
3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine has a molecular weight of 444.24 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 135310555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).