N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C26H29FN4O3 — CID 42836356

IUPACN-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)N(C)C3CCCCC3)nn(-c3ccc(C)c(F)c3)c2=O)c1
InChIInChI=1S/C26H29FN4O3/c1-17-8-7-9-19(14-17)16-30-25(33)23(24(32)29(3)20-10-5-4-6-11-20)28-31(26(30)34)21-13-12-18(2)22(27)15-21/h7-9,12-15,20H,4-6,10-11,16H2,1-3H3
InChIKeyKYUCGTFRPKCUPZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.60
Rot. Bonds5

About N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836356) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836356
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC NameN-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)N(C)C3CCCCC3)nn(-c3ccc(C)c(F)c3)c2=O)c1
InChIInChI=1S/C26H29FN4O3/c1-17-8-7-9-19(14-17)16-30-25(33)23(24(32)29(3)20-10-5-4-6-11-20)28-31(26(30)34)21-13-12-18(2)22(27)15-21/h7-9,12-15,20H,4-6,10-11,16H2,1-3H3
InChIKeyKYUCGTFRPKCUPZ-UHFFFAOYSA-N
XLogP3.60
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-4-[(3-fluorophenyl)methyl]-N-methyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835851
2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-cyclohexyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004216
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772
N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005858
2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005862
N,N-diethyl-2-(3-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005784
N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005787
N-cyclopropyl-2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004073
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836464

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836356) is N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)N(C)C3CCCCC3)nn(-c3ccc(C)c(F)c3)c2=O)c1.
What is the InChIKey of N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is KYUCGTFRPKCUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-17-8-7-9-19(14-17)16-30-25(33)23(24(32)29(3)20-10-5-4-6-11-20)28-31(26(30)34)21-13-12-18(2)22(27)15-21/h7-9,12-15,20H,4-6,10-11,16H2,1-3H3.
What are the key properties of N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).