5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile

C20H15F3N4O — CID 146808100

IUPAC5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C2NCN(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)13-2-1-3-15(8-13)27-11-26-19(18-16(27)6-7-17(18)28)12-4-5-14(9-24)25-10-12/h1-5,8,10,19,26H,6-7,11H2
InChIKeyRZMZWUVJAJYWRO-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.70
Rot. Bonds2

About 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile

5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 146808100) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile
PubChem CID146808100
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C2NCN(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)13-2-1-3-15(8-13)27-11-26-19(18-16(27)6-7-17(18)28)12-4-5-14(9-24)25-10-12/h1-5,8,10,19,26H,6-7,11H2
InChIKeyRZMZWUVJAJYWRO-UHFFFAOYSA-N
XLogP3.70
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 146808100) is 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile is N#Cc1ccc(C2NCN(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1.
What is the InChIKey of 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile?
The InChIKey is RZMZWUVJAJYWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-20(22,23)13-2-1-3-15(8-13)27-11-26-19(18-16(27)6-7-17(18)28)12-4-5-14(9-24)25-10-12/h1-5,8,10,19,26H,6-7,11H2.
What are the key properties of 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile?
5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 384.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-oxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 146808100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).