1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C26H23ClFN5O3 — CID 22973141

IUPAC1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H23ClFN5O3/c27-18-3-1-16(2-4-18)24-23(25(32-31-24)17-10-13-33(14-11-17)22(35)15-34)21-9-12-29-26(30-21)36-20-7-5-19(28)6-8-20/h1-9,12,17,34H,10-11,13-15H2,(H,31,32)
InChIKeyHNBYIXFBHRXGGR-UHFFFAOYSA-N
MW507.95 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 22973141) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID22973141
Molecular FormulaC26H23ClFN5O3
Molecular Weight507.95 g/mol
Exact Mass507.15
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H23ClFN5O3/c27-18-3-1-16(2-4-18)24-23(25(32-31-24)17-10-13-33(14-11-17)22(35)15-34)21-9-12-29-26(30-21)36-20-7-5-19(28)6-8-20/h1-9,12,17,34H,10-11,13-15H2,(H,31,32)
InChIKeyHNBYIXFBHRXGGR-UHFFFAOYSA-N
XLogP4.82
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 22973141) is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Oc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is HNBYIXFBHRXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c27-18-3-1-16(2-4-18)24-23(25(32-31-24)17-10-13-33(14-11-17)22(35)15-34)21-9-12-29-26(30-21)36-20-7-5-19(28)6-8-20/h1-9,12,17,34H,10-11,13-15H2,(H,31,32).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 507.95 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 22973141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).