4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide

C28H28ClF3N6O — CID 134502745

IUPAC4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC1=CN(c2cc(NC(=O)c3ccc(Cl)c(C#C/C(N)=C/C=C(\N)NC4CCC4)c3)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C28H28ClF3N6O/c1-17-15-38(16-35-17)24-13-20(28(30,31)32)12-23(14-24)37-27(39)19-6-9-25(29)18(11-19)5-7-21(33)8-10-26(34)36-22-3-2-4-22/h6,8-15,22,35-36H,2-4,16,33-34H2,1H3,(H,37,39)/b21-8-,26-10+
InChIKeyUPWNQEIXONOALE-JOFFFWMTSA-N
MW557.02 g/mol
LogP4.98
Rot. Bonds6

About 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 134502745) has the molecular formula C28H28ClF3N6O and a molecular weight of 557.02 g/mol. Its IUPAC name is 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID134502745
Molecular FormulaC28H28ClF3N6O
Molecular Weight557.02 g/mol
Exact Mass556.20
IUPAC Name4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC1=CN(c2cc(NC(=O)c3ccc(Cl)c(C#C/C(N)=C/C=C(\N)NC4CCC4)c3)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C28H28ClF3N6O/c1-17-15-38(16-35-17)24-13-20(28(30,31)32)12-23(14-24)37-27(39)19-6-9-25(29)18(11-19)5-7-21(33)8-10-26(34)36-22-3-2-4-22/h6,8-15,22,35-36H,2-4,16,33-34H2,1H3,(H,37,39)/b21-8-,26-10+
InChIKeyUPWNQEIXONOALE-JOFFFWMTSA-N
XLogP4.98
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.02
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 134502723
3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 155207239
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 155207034
4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 72950081
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N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
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4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 134502745) is 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide is CC1=CN(c2cc(NC(=O)c3ccc(Cl)c(C#C/C(N)=C/C=C(\N)NC4CCC4)c3)cc(C(F)(F)F)c2)CN1.
What is the InChIKey of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UPWNQEIXONOALE-JOFFFWMTSA-N. The full InChI is InChI=1S/C28H28ClF3N6O/c1-17-15-38(16-35-17)24-13-20(28(30,31)32)12-23(14-24)37-27(39)19-6-9-25(29)18(11-19)5-7-21(33)8-10-26(34)36-22-3-2-4-22/h6,8-15,22,35-36H,2-4,16,33-34H2,1H3,(H,37,39)/b21-8-,26-10+.
What are the key properties of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 557.02 g/mol, XLogP of 4.98, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(cyclobutylamino)hexa-3,5-dien-1-ynyl]-N-[3-(5-methyl-1,2-dihydroimidazol-3-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134502745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).