N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide

C26H26FN5O — CID 134580784

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
SMILESN/C(CF)=N/CCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyYLSHDLCSANAKPH-QHCPKHFHSA-N
MW443.53 g/mol
LogP4.81
Rot. Bonds9

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide (PubChem CID 134580784) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
PubChem CID134580784
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
SMILESN/C(CF)=N/CCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyYLSHDLCSANAKPH-QHCPKHFHSA-N
XLogP4.81
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide (CID 134580784) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide is N/C(CF)=N/CCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?
The InChIKey is YLSHDLCSANAKPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide has a molecular weight of 443.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide is sourced from PubChem (CID 134580784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).