3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide

C23H29ClF3N5O2 — CID 165405149

IUPAC3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide
SMILESC=C/N=C(\N=C)C(CC(=O)NCC(Cc1ccc(C(N)=O)cc1Cl)N(C)C)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H29ClF3N5O2/c1-5-30-21(29-2)17(22(8-9-22)23(25,26)27)12-19(33)31-13-16(32(3)4)10-14-6-7-15(20(28)34)11-18(14)24/h5-7,11,16-17H,1-2,8-10,12-13H2,3-4H3,(H2,28,34)(H,31,33)/b30-21-
InChIKeyYUIAPIMHFRMWQS-OFWBYEQRSA-N
MW499.97 g/mol
LogP3.62
Rot. Bonds11

About 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide

3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide (PubChem CID 165405149) has the molecular formula C23H29ClF3N5O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide
PubChem CID165405149
Molecular FormulaC23H29ClF3N5O2
Molecular Weight499.97 g/mol
Exact Mass499.20
IUPAC Name3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide
SMILESC=C/N=C(\N=C)C(CC(=O)NCC(Cc1ccc(C(N)=O)cc1Cl)N(C)C)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H29ClF3N5O2/c1-5-30-21(29-2)17(22(8-9-22)23(25,26)27)12-19(33)31-13-16(32(3)4)10-14-6-7-15(20(28)34)11-18(14)24/h5-7,11,16-17H,1-2,8-10,12-13H2,3-4H3,(H2,28,34)(H,31,33)/b30-21-
InChIKeyYUIAPIMHFRMWQS-OFWBYEQRSA-N
XLogP3.62
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide (CID 165405149) is 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide is C=C/N=C(\N=C)C(CC(=O)NCC(Cc1ccc(C(N)=O)cc1Cl)N(C)C)C1(C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide?
The InChIKey is YUIAPIMHFRMWQS-OFWBYEQRSA-N. The full InChI is InChI=1S/C23H29ClF3N5O2/c1-5-30-21(29-2)17(22(8-9-22)23(25,26)27)12-19(33)31-13-16(32(3)4)10-14-6-7-15(20(28)34)11-18(14)24/h5-7,11,16-17H,1-2,8-10,12-13H2,3-4H3,(H2,28,34)(H,31,33)/b30-21-.
What are the key properties of 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide?
3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide has a molecular weight of 499.97 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide is sourced from PubChem (CID 165405149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).