2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

C18H17F3N2O4 — CID 58788385

IUPAC2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2ccc(OC(F)(F)F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)27-12-7-4-11(5-8-12)6-9-15-22-17(26)13-2-1-3-14(13)23(15)10-16(24)25/h4-5,7-8H,1-3,6,9-10H2,(H,24,25)
InChIKeyIBLBCMSLJQUQST-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 58788385) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID58788385
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2ccc(OC(F)(F)F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)27-12-7-4-11(5-8-12)6-9-15-22-17(26)13-2-1-3-14(13)23(15)10-16(24)25/h4-5,7-8H,1-3,6,9-10H2,(H,24,25)
InChIKeyIBLBCMSLJQUQST-UHFFFAOYSA-N
XLogP2.50
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 58788385) is 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(CCc2ccc(OC(F)(F)F)cc2)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is IBLBCMSLJQUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)27-12-7-4-11(5-8-12)6-9-15-22-17(26)13-2-1-3-14(13)23(15)10-16(24)25/h4-5,7-8H,1-3,6,9-10H2,(H,24,25).
What are the key properties of 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 382.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).