N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

C16H17F3N4O2 — CID 122567884

IUPACN-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)14(24)22-6-1-7-23(9-8-22)15(25)21-11-13-4-2-12(10-20)3-5-13/h2-5H,1,6-9,11H2,(H,21,25)
InChIKeyMJAPANJEDFOZMZ-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.86
Rot. Bonds2

About N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 122567884) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
PubChem CID122567884
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC NameN-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)14(24)22-6-1-7-23(9-8-22)15(25)21-11-13-4-2-12(10-20)3-5-13/h2-5H,1,6-9,11H2,(H,21,25)
InChIKeyMJAPANJEDFOZMZ-UHFFFAOYSA-N
XLogP1.86
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 119060918
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
1-N-benzyl-4-N-(4-cyanophenyl)piperazine-1,4-dicarboxamide
CID 23820519
(3R)-N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125435428
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 57257451
N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid
CID 154907037
(3S)-N-[(4-cyanophenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 94801015
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068980
1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide
CID 23852889

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (CID 122567884) is N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is N#Cc1ccc(CNC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MJAPANJEDFOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)14(24)22-6-1-7-23(9-8-22)15(25)21-11-13-4-2-12(10-20)3-5-13/h2-5H,1,6-9,11H2,(H,21,25).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 354.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122567884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).