5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide

C26H32F3N5O — CID 166948516

IUPAC5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide
SMILESC=C(/C=C\CC)N/C(=N\c1cccc(N)c1)N(C)CCCCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H32F3N5O/c1-4-5-10-19(2)31-25(33-23-14-9-12-21(30)18-23)34(3)16-7-6-15-24(35)32-22-13-8-11-20(17-22)26(27,28)29/h5,8-14,17-18H,2,4,6-7,15-16,30H2,1,3H3,(H,31,33)(H,32,35)/b10-5-
InChIKeyAQWAFCAGAXSOQE-YHYXMXQVSA-N
MW487.57 g/mol
LogP6.09
Rot. Bonds10

About 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide

5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide (PubChem CID 166948516) has the molecular formula C26H32F3N5O and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide
PubChem CID166948516
Molecular FormulaC26H32F3N5O
Molecular Weight487.57 g/mol
Exact Mass487.26
IUPAC Name5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide
SMILESC=C(/C=C\CC)N/C(=N\c1cccc(N)c1)N(C)CCCCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H32F3N5O/c1-4-5-10-19(2)31-25(33-23-14-9-12-21(30)18-23)34(3)16-7-6-15-24(35)32-22-13-8-11-20(17-22)26(27,28)29/h5,8-14,17-18H,2,4,6-7,15-16,30H2,1,3H3,(H,31,33)(H,32,35)/b10-5-
InChIKeyAQWAFCAGAXSOQE-YHYXMXQVSA-N
XLogP6.09
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide (CID 166948516) is 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide is C=C(/C=C\CC)N/C(=N\c1cccc(N)c1)N(C)CCCCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is AQWAFCAGAXSOQE-YHYXMXQVSA-N. The full InChI is InChI=1S/C26H32F3N5O/c1-4-5-10-19(2)31-25(33-23-14-9-12-21(30)18-23)34(3)16-7-6-15-24(35)32-22-13-8-11-20(17-22)26(27,28)29/h5,8-14,17-18H,2,4,6-7,15-16,30H2,1,3H3,(H,31,33)(H,32,35)/b10-5-.
What are the key properties of 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 487.57 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 166948516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).