5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide

C21H23ClN4O2 — CID 148904479

IUPAC5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(Cl)cc(-n3c(C)nnc3C)c2C)C(=O)C1
InChIInChI=1S/C21H23ClN4O2/c1-11-6-12(2)18(20(27)7-11)10-23-21(28)17-8-16(22)9-19(13(17)3)26-14(4)24-25-15(26)5/h6,8-9H,7,10H2,1-5H3,(H,23,28)
InChIKeyPHKPRIHRPNHCQV-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.81
Rot. Bonds4

About 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide

5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide (PubChem CID 148904479) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
PubChem CID148904479
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(Cl)cc(-n3c(C)nnc3C)c2C)C(=O)C1
InChIInChI=1S/C21H23ClN4O2/c1-11-6-12(2)18(20(27)7-11)10-23-21(28)17-8-16(22)9-19(13(17)3)26-14(4)24-25-15(26)5/h6,8-9H,7,10H2,1-5H3,(H,23,28)
InChIKeyPHKPRIHRPNHCQV-UHFFFAOYSA-N
XLogP3.81
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
CID 146777460
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 147382710
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 152920299
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 158969589
5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide
CID 159266328
5-chloro-N-[(6-chloro-2-methyl-4-oxo-3H-pyridin-5-yl)methyl]-3-[ethyl-[1-(2-methoxyethyl)piperidin-4-yl]amino]-2-methylbenzamide
CID 90237797
5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide
CID 157149315
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 158972269
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-2-methylbenzamide
CID 70913209
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-piperidin-1-ylbenzamide
CID 90150987
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
CID 153173662
5-chloro-N-[(2,6-dimethyl-4-oxo-3H-pyridin-5-yl)methyl]-3-[ethyl-[1-(2-methoxyethyl)piperidin-4-yl]amino]-2-methylbenzamide
CID 90237578

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide (CID 148904479) is 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide is CC1=CC(C)=C(CNC(=O)c2cc(Cl)cc(-n3c(C)nnc3C)c2C)C(=O)C1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide?
The InChIKey is PHKPRIHRPNHCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-11-6-12(2)18(20(27)7-11)10-23-21(28)17-8-16(22)9-19(13(17)3)26-14(4)24-25-15(26)5/h6,8-9H,7,10H2,1-5H3,(H,23,28).
What are the key properties of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide?
5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide has a molecular weight of 398.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide is sourced from PubChem (CID 148904479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).