N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide

C18H26FN7O — CID 118732054

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide
SMILESCC(C)(C)n1nnc([C@H](CCC/N=C(/N)CF)NC(=O)c2ccccc2)n1
InChIInChI=1S/C18H26FN7O/c1-18(2,3)26-24-16(23-25-26)14(10-7-11-21-15(20)12-19)22-17(27)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,20,21)(H,22,27)/t14-/m0/s1
InChIKeyQADOZYLMBDQXHA-AWEZNQCLSA-N
MW375.45 g/mol
LogP2.01
Rot. Bonds8

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide (PubChem CID 118732054) has the molecular formula C18H26FN7O and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide
PubChem CID118732054
Molecular FormulaC18H26FN7O
Molecular Weight375.45 g/mol
Exact Mass375.22
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide
SMILESCC(C)(C)n1nnc([C@H](CCC/N=C(/N)CF)NC(=O)c2ccccc2)n1
InChIInChI=1S/C18H26FN7O/c1-18(2,3)26-24-16(23-25-26)14(10-7-11-21-15(20)12-19)22-17(27)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,20,21)(H,22,27)/t14-/m0/s1
InChIKeyQADOZYLMBDQXHA-AWEZNQCLSA-N
XLogP2.01
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-tert-butyltetrazol-5-yl)butyl]benzamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide (CID 118732054) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide is CC(C)(C)n1nnc([C@H](CCC/N=C(/N)CF)NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide?
The InChIKey is QADOZYLMBDQXHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26FN7O/c1-18(2,3)26-24-16(23-25-26)14(10-7-11-21-15(20)12-19)22-17(27)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,20,21)(H,22,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide has a molecular weight of 375.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]benzamide is sourced from PubChem (CID 118732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).