6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C28H26F5N3O2 — CID 157027596

IUPAC6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)C(F)(F)c3cccc(C(F)(F)F)c3)CC4)CC2)c1
InChIInChI=1S/C28H26F5N3O2/c1-16(2)17-5-3-6-18(13-17)26(10-11-26)24-34-22-9-12-36(15-21(22)23(37)35-24)25(38)27(29,30)19-7-4-8-20(14-19)28(31,32)33/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,34,35,37)
InChIKeyDHQXWFKWDGBLQN-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.67
Rot. Bonds5

About 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027596) has the molecular formula C28H26F5N3O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID157027596
Molecular FormulaC28H26F5N3O2
Molecular Weight531.53 g/mol
Exact Mass531.19
IUPAC Name6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)C(F)(F)c3cccc(C(F)(F)F)c3)CC4)CC2)c1
InChIInChI=1S/C28H26F5N3O2/c1-16(2)17-5-3-6-18(13-17)26(10-11-26)24-34-22-9-12-36(15-21(22)23(37)35-24)25(38)27(29,30)19-7-4-8-20(14-19)28(31,32)33/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,34,35,37)
InChIKeyDHQXWFKWDGBLQN-UHFFFAOYSA-N
XLogP5.67
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027596) is 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)C(F)(F)c3cccc(C(F)(F)F)c3)CC4)CC2)c1.
What is the InChIKey of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DHQXWFKWDGBLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N3O2/c1-16(2)17-5-3-6-18(13-17)26(10-11-26)24-34-22-9-12-36(15-21(22)23(37)35-24)25(38)27(29,30)19-7-4-8-20(14-19)28(31,32)33/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,34,35,37).
What are the key properties of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 531.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).