6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C28H28ClF2N3O2S — CID 166815770

IUPAC6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(Cc1cccc(Cl)c1)N1CCc2nc(C3(c4cc(C5CCC(F)(F)CC5)cs4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C28H28ClF2N3O2S/c29-20-3-1-2-17(12-20)13-24(35)34-11-6-22-21(15-34)25(36)33-26(32-22)27(9-10-27)23-14-19(16-37-23)18-4-7-28(30,31)8-5-18/h1-3,12,14,16,18H,4-11,13,15H2,(H,32,33,36)
InChIKeyONPAUGIQDLKASD-UHFFFAOYSA-N
MW544.07 g/mol
LogP5.99
Rot. Bonds5

About 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 166815770) has the molecular formula C28H28ClF2N3O2S and a molecular weight of 544.07 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID166815770
Molecular FormulaC28H28ClF2N3O2S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(Cc1cccc(Cl)c1)N1CCc2nc(C3(c4cc(C5CCC(F)(F)CC5)cs4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C28H28ClF2N3O2S/c29-20-3-1-2-17(12-20)13-24(35)34-11-6-22-21(15-34)25(36)33-26(32-22)27(9-10-27)23-14-19(16-37-23)18-4-7-28(30,31)8-5-18/h1-3,12,14,16,18H,4-11,13,15H2,(H,32,33,36)
InChIKeyONPAUGIQDLKASD-UHFFFAOYSA-N
XLogP5.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]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-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 166815770) is 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(Cc1cccc(Cl)c1)N1CCc2nc(C3(c4cc(C5CCC(F)(F)CC5)cs4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ONPAUGIQDLKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O2S/c29-20-3-1-2-17(12-20)13-24(35)34-11-6-22-21(15-34)25(36)33-26(32-22)27(9-10-27)23-14-19(16-37-23)18-4-7-28(30,31)8-5-18/h1-3,12,14,16,18H,4-11,13,15H2,(H,32,33,36).
What are the key properties of 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 544.07 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).