3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide

C15H16F3N5O4 — CID 10157008

IUPAC3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)N[C@@H]2COC(=O)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N5O4/c16-15(17,18)8-1-7(2-9(3-8)23-14(19)20)13(26)21-5-11(24)22-10-4-12(25)27-6-10/h1-3,10H,4-6H2,(H,21,26)(H,22,24)(H4,19,20,23)/t10-/m0/s1
InChIKeyOEZLFNDNNLRNME-JTQLQIEISA-N
MW387.32 g/mol
LogP-0.23
Rot. Bonds5

About 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide

3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10157008) has the molecular formula C15H16F3N5O4 and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID10157008
Molecular FormulaC15H16F3N5O4
Molecular Weight387.32 g/mol
Exact Mass387.12
IUPAC Name3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)N[C@@H]2COC(=O)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N5O4/c16-15(17,18)8-1-7(2-9(3-8)23-14(19)20)13(26)21-5-11(24)22-10-4-12(25)27-6-10/h1-3,10H,4-6H2,(H,21,26)(H,22,24)(H4,19,20,23)/t10-/m0/s1
InChIKeyOEZLFNDNNLRNME-JTQLQIEISA-N
XLogP-0.23
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclobutylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 91363286
3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
CID 20745194
3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745323
3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70070302
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate
CID 59361584
3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
CID 10177596
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide
CID 20745537
N-[2-oxo-2-(piperidin-4-ylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 119389396
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide (CID 10157008) is 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide is NC(N)=Nc1cc(C(=O)NCC(=O)N[C@@H]2COC(=O)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OEZLFNDNNLRNME-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F3N5O4/c16-15(17,18)8-1-7(2-9(3-8)23-14(19)20)13(26)21-5-11(24)22-10-4-12(25)27-6-10/h1-3,10H,4-6H2,(H,21,26)(H,22,24)(H4,19,20,23)/t10-/m0/s1.
What are the key properties of 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 387.32 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10157008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).