2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid

C23H20ClFN2O3 — CID 142815835

IUPAC2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2CCCC2c2cc(Cl)ccc2OCc2ccc(F)cc2)n1
InChIInChI=1S/C23H20ClFN2O3/c24-15-6-9-21(30-13-14-4-7-16(25)8-5-14)19(12-15)17-2-1-3-18(17)22-26-11-10-20(27-22)23(28)29/h4-12,17-18H,1-3,13H2,(H,28,29)
InChIKeyQPONIASPGYAXPI-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.60
Rot. Bonds6

About 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid

2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid (PubChem CID 142815835) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid
PubChem CID142815835
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2CCCC2c2cc(Cl)ccc2OCc2ccc(F)cc2)n1
InChIInChI=1S/C23H20ClFN2O3/c24-15-6-9-21(30-13-14-4-7-16(25)8-5-14)19(12-15)17-2-1-3-18(17)22-26-11-10-20(27-22)23(28)29/h4-12,17-18H,1-3,13H2,(H,28,29)
InChIKeyQPONIASPGYAXPI-UHFFFAOYSA-N
XLogP5.60
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid (CID 142815835) is 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(C2CCCC2c2cc(Cl)ccc2OCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid?
The InChIKey is QPONIASPGYAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c24-15-6-9-21(30-13-14-4-7-16(25)8-5-14)19(12-15)17-2-1-3-18(17)22-26-11-10-20(27-22)23(28)29/h4-12,17-18H,1-3,13H2,(H,28,29).
What are the key properties of 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid?
2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid has a molecular weight of 426.88 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 142815835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).