N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide

C22H25F3N4O2 — CID 24618129

IUPACN-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)NC(=O)Nc1ccccc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)18-9-7-17(8-10-18)15-28-11-4-12-29(14-13-28)16-20(30)27-21(31)26-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2,(H2,26,27,30,31)
InChIKeyZZFLLRSZFARMQS-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.56
Rot. Bonds5

About N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide

N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24618129) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24618129
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC NameN-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)NC(=O)Nc1ccccc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)18-9-7-17(8-10-18)15-28-11-4-12-29(14-13-28)16-20(30)27-21(31)26-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2,(H2,26,27,30,31)
InChIKeyZZFLLRSZFARMQS-UHFFFAOYSA-N
XLogP3.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618046
N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618064
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618121
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 31694826
N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiomorpholine-2-carboxamide
CID 155814346
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
CID 71858448
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 30640890

Frequently Asked Questions

What is the IUPAC name of N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (CID 24618129) is N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)NC(=O)Nc1ccccc1.
What is the InChIKey of N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZZFLLRSZFARMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)18-9-7-17(8-10-18)15-28-11-4-12-29(14-13-28)16-20(30)27-21(31)26-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2,(H2,26,27,30,31).
What are the key properties of N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 434.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24618129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).