N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide

C25H32FN5O3 — CID 134469939

IUPACN-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1CN
InChIInChI=1S/C25H32FN5O3/c1-6-9-16(4)34-21-13-20(31-25(33)30(5)22(7-2)29-31)19(26)12-18(21)24(32)28-23-15(3)10-8-11-17(23)14-27/h8,10-13,16H,6-7,9,14,27H2,1-5H3,(H,28,32)
InChIKeyANMUXCUGFRWGED-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.86
Rot. Bonds9

About N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide

N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide (PubChem CID 134469939) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide
PubChem CID134469939
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC NameN-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1CN
InChIInChI=1S/C25H32FN5O3/c1-6-9-16(4)34-21-13-20(31-25(33)30(5)22(7-2)29-31)19(26)12-18(21)24(32)28-23-15(3)10-8-11-17(23)14-27/h8,10-13,16H,6-7,9,14,27H2,1-5H3,(H,28,32)
InChIKeyANMUXCUGFRWGED-UHFFFAOYSA-N
XLogP3.86
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
CID 155338593
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide
CID 134470035
[2-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzoyl]amino]-3-methylphenyl]carbamic acid
CID 146483862
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 134469928
4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381435
4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469897
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-pentan-2-yloxybenzamide
CID 134474277
5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470320
2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 134470183

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide?
The IUPAC name of N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide (CID 134469939) is N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide.
What is the SMILES notation for N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide?
The canonical SMILES for N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide is CCCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1CN.
What is the InChIKey of N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide?
The InChIKey is ANMUXCUGFRWGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-6-9-16(4)34-21-13-20(31-25(33)30(5)22(7-2)29-31)19(26)12-18(21)24(32)28-23-15(3)10-8-11-17(23)14-27/h8,10-13,16H,6-7,9,14,27H2,1-5H3,(H,28,32).
What are the key properties of N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide?
N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide has a molecular weight of 469.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide is sourced from PubChem (CID 134469939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).