2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C21H13Cl2F4N5O3 — CID 176510461

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(O)(C(F)(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H13Cl2F4N5O3/c22-12-6-13(8-29-7-12)32-18(33)16(11-1-2-15(24)14(23)5-11)17(31(4-3-28)19(32)34)30-9-20(35,10-30)21(25,26)27/h1-2,5-8,35H,4,9-10H2
InChIKeyBSRMVGCCSXSSJT-UHFFFAOYSA-N
MW530.27 g/mol
LogP3.14
Rot. Bonds4

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510461) has the molecular formula C21H13Cl2F4N5O3 and a molecular weight of 530.27 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510461
Molecular FormulaC21H13Cl2F4N5O3
Molecular Weight530.27 g/mol
Exact Mass529.03
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(O)(C(F)(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H13Cl2F4N5O3/c22-12-6-13(8-29-7-12)32-18(33)16(11-1-2-15(24)14(23)5-11)17(31(4-3-28)19(32)34)30-9-20(35,10-30)21(25,26)27/h1-2,5-8,35H,4,9-10H2
InChIKeyBSRMVGCCSXSSJT-UHFFFAOYSA-N
XLogP3.14
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510461) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(O)(C(F)(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is BSRMVGCCSXSSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F4N5O3/c22-12-6-13(8-29-7-12)32-18(33)16(11-1-2-15(24)14(23)5-11)17(31(4-3-28)19(32)34)30-9-20(35,10-30)21(25,26)27/h1-2,5-8,35H,4,9-10H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 530.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).