3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide

C22H20F7N5O — CID 87221503

IUPAC3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CN)c1
InChIInChI=1S/C22H20F7N5O/c1-3-13-8-16(20(23,21(24,25)26)22(27,28)29)6-12(2)18(13)33-19(35)14-4-5-17(15(7-14)9-30)34-11-31-10-32-34/h4-8,10-11H,3,9,30H2,1-2H3,(H,33,35)
InChIKeyFTWWGIRKGVWYFH-UHFFFAOYSA-N
MW503.42 g/mol
LogP5.14
Rot. Bonds6

About 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide

3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 87221503) has the molecular formula C22H20F7N5O and a molecular weight of 503.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID87221503
Molecular FormulaC22H20F7N5O
Molecular Weight503.42 g/mol
Exact Mass503.16
IUPAC Name3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CN)c1
InChIInChI=1S/C22H20F7N5O/c1-3-13-8-16(20(23,21(24,25)26)22(27,28)29)6-12(2)18(13)33-19(35)14-4-5-17(15(7-14)9-30)34-11-31-10-32-34/h4-8,10-11H,3,9,30H2,1-2H3,(H,33,35)
InChIKeyFTWWGIRKGVWYFH-UHFFFAOYSA-N
XLogP5.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

tert-butyl-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamic acid
CID 87221736
tert-butyl N-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamate
CID 88539122
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
CID 129016762
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide
CID 123516137
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 163858868
2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87089137
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
CID 50938739

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 87221503) is 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is FTWWGIRKGVWYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7N5O/c1-3-13-8-16(20(23,21(24,25)26)22(27,28)29)6-12(2)18(13)33-19(35)14-4-5-17(15(7-14)9-30)34-11-31-10-32-34/h4-8,10-11H,3,9,30H2,1-2H3,(H,33,35).
What are the key properties of 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 503.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 87221503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).