3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide

C19H18F3N5O2 — CID 167823350

IUPAC3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)C(N)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)18(26-27-18)14-6-4-11(5-7-14)9-15(23)17(29)25-10-12-2-1-3-13(8-12)16(24)28/h1-8,15H,9-10,23H2,(H2,24,28)(H,25,29)
InChIKeyHDQZEHXUWXKSNO-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.15
Rot. Bonds7

About 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide

3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide (PubChem CID 167823350) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide
PubChem CID167823350
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)C(N)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)18(26-27-18)14-6-4-11(5-7-14)9-15(23)17(29)25-10-12-2-1-3-13(8-12)16(24)28/h1-8,15H,9-10,23H2,(H2,24,28)(H,25,29)
InChIKeyHDQZEHXUWXKSNO-UHFFFAOYSA-N
XLogP2.15
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-4-phenyl-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanamide
CID 167758030
3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148
3-[[(3-amino-2-methylpropanoyl)amino]methyl]benzamide
CID 62669665
3-[(2-bromobutanoylamino)methyl]benzamide
CID 62855612
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
3-[(carbamoylamino)methyl]benzamide
CID 166184789
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-N-propylbenzamide;hydrochloride
CID 119287362
(2R)-2-amino-3-(4-hydroxyphenyl)-N-[(3-sulfanylphenyl)methyl]propanamide
CID 141363850
3-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzamide
CID 65229324
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
2-amino-3-(4-hydroxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 175450549

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide (CID 167823350) is 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)C(N)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)c1.
What is the InChIKey of 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide?
The InChIKey is HDQZEHXUWXKSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)18(26-27-18)14-6-4-11(5-7-14)9-15(23)17(29)25-10-12-2-1-3-13(8-12)16(24)28/h1-8,15H,9-10,23H2,(H2,24,28)(H,25,29).
What are the key properties of 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide?
3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide has a molecular weight of 405.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 167823350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).