N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C18H26F3N3O — CID 112832051

IUPACN-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C18H26F3N3O/c1-2-7-16(15-8-4-3-5-9-15)22-17(25)24-11-6-10-23(12-13-24)14-18(19,20)21/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,22,25)
InChIKeyBBYKIHQFGUWZNI-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.81
Rot. Bonds5

About N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 112832051) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID112832051
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC NameN-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C18H26F3N3O/c1-2-7-16(15-8-4-3-5-9-15)22-17(25)24-11-6-10-23(12-13-24)14-18(19,20)21/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,22,25)
InChIKeyBBYKIHQFGUWZNI-UHFFFAOYSA-N
XLogP3.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 78888469
4-phenyl-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61186751
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide
CID 124611060
N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 97240768
N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71868113
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78890870
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87003007
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
N-(2-hydroxy-1-phenylethyl)azepane-1-carboxamide
CID 112729485
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78892196

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 112832051) is N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CCCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is BBYKIHQFGUWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-2-7-16(15-8-4-3-5-9-15)22-17(25)24-11-6-10-23(12-13-24)14-18(19,20)21/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,22,25).
What are the key properties of N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112832051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).