4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

C23H27FN6O — CID 78888729

IUPAC4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H27FN6O/c1-18(20-5-9-22(10-6-20)30-17-25-16-26-30)27-23(31)29-12-2-11-28(13-14-29)15-19-3-7-21(24)8-4-19/h3-10,16-18H,2,11-15H2,1H3,(H,27,31)
InChIKeyHCMRLIUWOFKSLU-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.38
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 78888729) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
PubChem CID78888729
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H27FN6O/c1-18(20-5-9-22(10-6-20)30-17-25-16-26-30)27-23(31)29-12-2-11-28(13-14-29)15-19-3-7-21(24)8-4-19/h3-10,16-18H,2,11-15H2,1H3,(H,27,31)
InChIKeyHCMRLIUWOFKSLU-UHFFFAOYSA-N
XLogP3.38
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[1-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 11588436
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CID 95715538
2-chloro-4-fluoro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31438784
4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 87002643
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
5-(morpholin-4-ylmethyl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 97188780
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
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N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55741373
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
2-(2-oxo-1,3-oxazolidin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 91783278
methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (CID 78888729) is 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HCMRLIUWOFKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-18(20-5-9-22(10-6-20)30-17-25-16-26-30)27-23(31)29-12-2-11-28(13-14-29)15-19-3-7-21(24)8-4-19/h3-10,16-18H,2,11-15H2,1H3,(H,27,31).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78888729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).