N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide

C22H26FN5O — CID 99785169

IUPACN-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C22H26FN5O/c1-16(2)20(13-27(3)12-17-7-5-4-6-8-17)26-22(29)18-9-10-21(19(23)11-18)28-15-24-14-25-28/h4-11,14-16,20H,12-13H2,1-3H3,(H,26,29)/t20-/m1/s1
InChIKeyJLKBXLZMXWSHSF-HXUWFJFHSA-N
MW395.48 g/mol
LogP3.29
Rot. Bonds8

About N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide

N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 99785169) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID99785169
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C22H26FN5O/c1-16(2)20(13-27(3)12-17-7-5-4-6-8-17)26-22(29)18-9-10-21(19(23)11-18)28-15-24-14-25-28/h4-11,14-16,20H,12-13H2,1-3H3,(H,26,29)/t20-/m1/s1
InChIKeyJLKBXLZMXWSHSF-HXUWFJFHSA-N
XLogP3.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-(1-propan-2-ylazetidin-3-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 154799316
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CID 111477494
N-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 130847733
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
CID 91447170
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 100867477
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
3-fluoro-N-[(1-hydroxycyclobutyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111539721
N-[3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55813284
(2S)-N-[3-[[(2R)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 99785103
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide (CID 99785169) is N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide is CC(C)[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is JLKBXLZMXWSHSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-16(2)20(13-27(3)12-17-7-5-4-6-8-17)26-22(29)18-9-10-21(19(23)11-18)28-15-24-14-25-28/h4-11,14-16,20H,12-13H2,1-3H3,(H,26,29)/t20-/m1/s1.
What are the key properties of N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 395.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 99785169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).