3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide

C23H24F3N3O — CID 71120360

IUPAC3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESC=N/C=c1/cc(-c2cc(C(=O)NC3CC3)ccc2C)cc/c1=C(/N)[C@H](C)C(F)(F)F
InChIInChI=1S/C23H24F3N3O/c1-13-4-5-16(22(30)29-18-7-8-18)11-20(13)15-6-9-19(17(10-15)12-28-3)21(27)14(2)23(24,25)26/h4-6,9-12,14,18H,3,7-8,27H2,1-2H3,(H,29,30)/b17-12-,21-19-/t14-/m0/s1
InChIKeyZDIIGXDNCZYTNH-DWPGRZSXSA-N
MW415.46 g/mol
LogP3.26
Rot. Bonds5

About 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide

3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 71120360) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID71120360
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESC=N/C=c1/cc(-c2cc(C(=O)NC3CC3)ccc2C)cc/c1=C(/N)[C@H](C)C(F)(F)F
InChIInChI=1S/C23H24F3N3O/c1-13-4-5-16(22(30)29-18-7-8-18)11-20(13)15-6-9-19(17(10-15)12-28-3)21(27)14(2)23(24,25)26/h4-6,9-12,14,18H,3,7-8,27H2,1-2H3,(H,29,30)/b17-12-,21-19-/t14-/m0/s1
InChIKeyZDIIGXDNCZYTNH-DWPGRZSXSA-N
XLogP3.26
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide with MolForge

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Related Compounds

N-cyclopropyl-4-methyl-3-[4-methyl-3-(methyliminomethyl)phenyl]benzamide
CID 142855177
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
N-cyclopropyl-3-[3-(4-fluorophenyl)-1H-indazol-6-yl]-4-methylbenzamide
CID 11660998
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848989
N-cyclopropyl-4-propan-2-yl-3-(trifluoromethyl)benzamide
CID 70841150
3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide
CID 143640298
3-[4-(acetamidomethyl)phenyl]-N-cyclopropyl-4-methylbenzamide;azane
CID 142826121
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769
N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide
CID 142855150
3-[(2-cyano-2-methylpropanoyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 60530745
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide (CID 71120360) is 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide is C=N/C=c1/cc(-c2cc(C(=O)NC3CC3)ccc2C)cc/c1=C(/N)[C@H](C)C(F)(F)F.
What is the InChIKey of 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is ZDIIGXDNCZYTNH-DWPGRZSXSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-13-4-5-16(22(30)29-18-7-8-18)11-20(13)15-6-9-19(17(10-15)12-28-3)21(27)14(2)23(24,25)26/h4-6,9-12,14,18H,3,7-8,27H2,1-2H3,(H,29,30)/b17-12-,21-19-/t14-/m0/s1.
What are the key properties of 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide?
3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 415.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 71120360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).