N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide

C14H12Cl3N3O3 — CID 1097500

IUPACN-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide
SMILESCc1cn([C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C14H12Cl3N3O3/c1-8-7-20(13(23)19-10(8)21)12(14(15,16)17)18-11(22)9-5-3-2-4-6-9/h2-7,12H,1H3,(H,18,22)(H,19,21,23)/t12-/m1/s1
InChIKeyBWDJOQZQPNTTSZ-GFCCVEGCSA-N
MW376.63 g/mol
LogP2.14
Rot. Bonds3

About N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide

N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide (PubChem CID 1097500) has the molecular formula C14H12Cl3N3O3 and a molecular weight of 376.63 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide
PubChem CID1097500
Molecular FormulaC14H12Cl3N3O3
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide
SMILESCc1cn([C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C14H12Cl3N3O3/c1-8-7-20(13(23)19-10(8)21)12(14(15,16)17)18-11(22)9-5-3-2-4-6-9/h2-7,12H,1H3,(H,18,22)(H,19,21,23)/t12-/m1/s1
InChIKeyBWDJOQZQPNTTSZ-GFCCVEGCSA-N
XLogP2.14
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide (CID 1097500) is N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide is Cc1cn([C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)[nH]c1=O.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide?
The InChIKey is BWDJOQZQPNTTSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H12Cl3N3O3/c1-8-7-20(13(23)19-10(8)21)12(14(15,16)17)18-11(22)9-5-3-2-4-6-9/h2-7,12H,1H3,(H,18,22)(H,19,21,23)/t12-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide?
N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide has a molecular weight of 376.63 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 1097500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).