3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide

C22H17ClFN3O3 — CID 177328701

IUPAC3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide
SMILESO=C(NC(C(=O)c1ccc(F)cc1)n1ccc(C2CC2)nc1=O)c1cccc(Cl)c1
InChIInChI=1S/C22H17ClFN3O3/c23-16-3-1-2-15(12-16)21(29)26-20(19(28)14-6-8-17(24)9-7-14)27-11-10-18(13-4-5-13)25-22(27)30/h1-3,6-13,20H,4-5H2,(H,26,29)
InChIKeyRBLFOUTUDLKIQD-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.72
Rot. Bonds6

About 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide

3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide (PubChem CID 177328701) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide
PubChem CID177328701
Molecular FormulaC22H17ClFN3O3
Molecular Weight425.85 g/mol
Exact Mass425.09
IUPAC Name3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide
SMILESO=C(NC(C(=O)c1ccc(F)cc1)n1ccc(C2CC2)nc1=O)c1cccc(Cl)c1
InChIInChI=1S/C22H17ClFN3O3/c23-16-3-1-2-15(12-16)21(29)26-20(19(28)14-6-8-17(24)9-7-14)27-11-10-18(13-4-5-13)25-22(27)30/h1-3,6-13,20H,4-5H2,(H,26,29)
InChIKeyRBLFOUTUDLKIQD-UHFFFAOYSA-N
XLogP3.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide (CID 177328701) is 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide is O=C(NC(C(=O)c1ccc(F)cc1)n1ccc(C2CC2)nc1=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide?
The InChIKey is RBLFOUTUDLKIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c23-16-3-1-2-15(12-16)21(29)26-20(19(28)14-6-8-17(24)9-7-14)27-11-10-18(13-4-5-13)25-22(27)30/h1-3,6-13,20H,4-5H2,(H,26,29).
What are the key properties of 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide?
3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide has a molecular weight of 425.85 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 177328701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).