4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide

C22H23F3N4O2 — CID 112835144

IUPAC4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(c2ccccc2C#N)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O2/c1-16(17-7-9-19(10-8-17)31-22(23,24)25)27-21(30)29-12-4-11-28(13-14-29)20-6-3-2-5-18(20)15-26/h2-3,5-10,16H,4,11-14H2,1H3,(H,27,30)
InChIKeyMYAIGNCPQXNDNF-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.44
Rot. Bonds4

About 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide

4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 112835144) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide
PubChem CID112835144
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(c2ccccc2C#N)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O2/c1-16(17-7-9-19(10-8-17)31-22(23,24)25)27-21(30)29-12-4-11-28(13-14-29)20-6-3-2-5-18(20)15-26/h2-3,5-10,16H,4,11-14H2,1H3,(H,27,30)
InChIKeyMYAIGNCPQXNDNF-UHFFFAOYSA-N
XLogP4.44
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
ethyl 5-cyano-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752131
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 94128284
4-(2-cyanophenyl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 23821172
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113078021
4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 3818405
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 40676851
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-2-phenylacetamide
CID 47055802

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide (CID 112835144) is 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(c2ccccc2C#N)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is MYAIGNCPQXNDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-16(17-7-9-19(10-8-17)31-22(23,24)25)27-21(30)29-12-4-11-28(13-14-29)20-6-3-2-5-18(20)15-26/h2-3,5-10,16H,4,11-14H2,1H3,(H,27,30).
What are the key properties of 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112835144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).