N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide

C18H11ClF3N3O3 — CID 3473468

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1c[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H11ClF3N3O3/c19-13-7-6-10(18(20,21)22)8-14(13)24-15(26)12-9-23-17(28)25(16(12)27)11-4-2-1-3-5-11/h1-9H,(H,23,28)(H,24,26)
InChIKeyPKBGBBLNZJYDAO-UHFFFAOYSA-N
MW409.75 g/mol
LogP3.45
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide (PubChem CID 3473468) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
PubChem CID3473468
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1c[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H11ClF3N3O3/c19-13-7-6-10(18(20,21)22)8-14(13)24-15(26)12-9-23-17(28)25(16(12)27)11-4-2-1-3-5-11/h1-9H,(H,23,28)(H,24,26)
InChIKeyPKBGBBLNZJYDAO-UHFFFAOYSA-N
XLogP3.45
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
CID 16815209
3-(4-chlorophenyl)-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 7137355
3-(3-chloro-4-fluorophenyl)-N-(2,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 16815260
3-(3-chloro-4-fluorophenyl)-N-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137461
N-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137439
3-(3,4-dimethylphenyl)-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 5044705
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
3-(3,4-dimethylphenyl)-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 3627238
3-(3,4-dimethoxyphenyl)-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 16815268
2,4-dioxo-3-phenyl-N-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carboxamide
CID 3473471
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110424566

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide (CID 3473468) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1c[nH]c(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide?
The InChIKey is PKBGBBLNZJYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c19-13-7-6-10(18(20,21)22)8-14(13)24-15(26)12-9-23-17(28)25(16(12)27)11-4-2-1-3-5-11/h1-9H,(H,23,28)(H,24,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide has a molecular weight of 409.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3473468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).