(1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide

C24H36F3N3O2 — CID 143594688

IUPAC(1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCCCC(CCCO)N(C(=O)c1ccc(C(C)C(F)(F)F)cc1)C1CC1.N/C=C\C=C/N
InChIInChI=1S/C20H28F3NO2.C4H8N2/c1-3-5-17(6-4-13-25)24(18-11-12-18)19(26)16-9-7-15(8-10-16)14(2)20(21,22)23;5-3-1-2-4-6/h7-10,14,17-18,25H,3-6,11-13H2,1-2H3;1-4H,5-6H2/b;3-1-,4-2-
InChIKeyVTODUYYMTYVOSS-SSSHPFEYSA-N
MW455.57 g/mol
LogP4.83
Rot. Bonds10

About (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide

(1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 143594688) has the molecular formula C24H36F3N3O2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Name(1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID143594688
Molecular FormulaC24H36F3N3O2
Molecular Weight455.57 g/mol
Exact Mass455.28
IUPAC Name(1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCCCC(CCCO)N(C(=O)c1ccc(C(C)C(F)(F)F)cc1)C1CC1.N/C=C\C=C/N
InChIInChI=1S/C20H28F3NO2.C4H8N2/c1-3-5-17(6-4-13-25)24(18-11-12-18)19(26)16-9-7-15(8-10-16)14(2)20(21,22)23;5-3-1-2-4-6/h7-10,14,17-18,25H,3-6,11-13H2,1-2H3;1-4H,5-6H2/b;3-1-,4-2-
InChIKeyVTODUYYMTYVOSS-SSSHPFEYSA-N
XLogP4.83
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide with MolForge

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Related Compounds

N-(5-hydroxy-3-phenylpentyl)-4-(trifluoromethyl)benzamide
CID 76146228
N-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 137993406
N-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-N-methylbenzamide
CID 10831747
4-fluoro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methylbenzamide
CID 19381362
N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 19381389
N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylbenzamide
CID 21840098
N-cyclopropyl-2-fluoro-N-[4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide
CID 24966473
N-cyclopropyl-2,3-difluoro-N-[4-(2-hydroxyethyl)cyclohexyl]benzamide
CID 24966476
N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide
CID 24968995
N-cyclopropyl-N-[4-(4-ethylphenyl)-4-(2-hydroxyethyl)cyclohexyl]-2-fluoro-4-methylbenzamide
CID 59804117
2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 66649057
N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 67809914

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide (CID 143594688) is (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide is CCCC(CCCO)N(C(=O)c1ccc(C(C)C(F)(F)F)cc1)C1CC1.N/C=C\C=C/N.
What is the InChIKey of (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is VTODUYYMTYVOSS-SSSHPFEYSA-N. The full InChI is InChI=1S/C20H28F3NO2.C4H8N2/c1-3-5-17(6-4-13-25)24(18-11-12-18)19(26)16-9-7-15(8-10-16)14(2)20(21,22)23;5-3-1-2-4-6/h7-10,14,17-18,25H,3-6,11-13H2,1-2H3;1-4H,5-6H2/b;3-1-,4-2-.
What are the key properties of (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide?
(1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 455.57 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-buta-1,3-diene-1,4-diamine;N-cyclopropyl-N-(1-hydroxyheptan-4-yl)-4-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 143594688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).