3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

C16H13ClF3N3O — CID 90587166

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1Cc2cncnc2C1
InChIInChI=1S/C16H13ClF3N3O/c17-13-3-1-10(5-12(13)16(18,19)20)2-4-15(24)23-7-11-6-21-9-22-14(11)8-23/h1,3,5-6,9H,2,4,7-8H2
InChIKeyZRMKLJBSZFXQNT-UHFFFAOYSA-N
MW355.75 g/mol
LogP3.62
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (PubChem CID 90587166) has the molecular formula C16H13ClF3N3O and a molecular weight of 355.75 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
PubChem CID90587166
Molecular FormulaC16H13ClF3N3O
Molecular Weight355.75 g/mol
Exact Mass355.07
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1Cc2cncnc2C1
InChIInChI=1S/C16H13ClF3N3O/c17-13-3-1-10(5-12(13)16(18,19)20)2-4-15(24)23-7-11-6-21-9-22-14(11)8-23/h1,3,5-6,9H,2,4,7-8H2
InChIKeyZRMKLJBSZFXQNT-UHFFFAOYSA-N
XLogP3.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190973
3-cyclohexyl-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 71805764
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 90587170
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617254
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-methylphenyl)ethanone
CID 71805760
(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 90585394
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814479
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
CID 91624936
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-propylphenyl)methanone
CID 90585350
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593432
2-(4-chlorophenyl)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 90620885

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (CID 90587166) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1Cc2cncnc2C1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The InChIKey is ZRMKLJBSZFXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O/c17-13-3-1-10(5-12(13)16(18,19)20)2-4-15(24)23-7-11-6-21-9-22-14(11)8-23/h1,3,5-6,9H,2,4,7-8H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one has a molecular weight of 355.75 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 90587166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).