2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide

C32H57F6N3O2 — CID 151530207

IUPAC2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCNC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C32H57F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-26-41(28-23-20-25-40-30(43)32(36,37)38)27-22-18-16-19-24-39-29(42)31(33,34)35/h9-10H,2-8,11-28H2,1H3,(H,39,42)(H,40,43)/b10-9-
InChIKeyPWHUDPVGNDIAIX-KTKRTIGZSA-N
MW629.82 g/mol
LogP9.02
Rot. Bonds28

About 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide

2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide (PubChem CID 151530207) has the molecular formula C32H57F6N3O2 and a molecular weight of 629.82 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide
PubChem CID151530207
Molecular FormulaC32H57F6N3O2
Molecular Weight629.82 g/mol
Exact Mass629.44
IUPAC Name2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCNC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C32H57F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-26-41(28-23-20-25-40-30(43)32(36,37)38)27-22-18-16-19-24-39-29(42)31(33,34)35/h9-10H,2-8,11-28H2,1H3,(H,39,42)(H,40,43)/b10-9-
InChIKeyPWHUDPVGNDIAIX-KTKRTIGZSA-N
XLogP9.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide (CID 151530207) is 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCNC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide?
The InChIKey is PWHUDPVGNDIAIX-KTKRTIGZSA-N. The full InChI is InChI=1S/C32H57F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-26-41(28-23-20-25-40-30(43)32(36,37)38)27-22-18-16-19-24-39-29(42)31(33,34)35/h9-10H,2-8,11-28H2,1H3,(H,39,42)(H,40,43)/b10-9-.
What are the key properties of 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide?
2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide has a molecular weight of 629.82 g/mol, XLogP of 9.02, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide is sourced from PubChem (CID 151530207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).