N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide

C15H18F3N3O2 — CID 2743593

IUPACN-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC(=O)c1ccc(C(F)(F)F)cc1)NN1CCCCCC1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-7-5-11(6-8-12)13(22)19-14(23)20-21-9-3-1-2-4-10-21/h5-8H,1-4,9-10H2,(H2,19,20,22,23)
InChIKeyCZWVZZNGCAHEKP-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.94
Rot. Bonds2

About N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide

N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide (PubChem CID 2743593) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide
PubChem CID2743593
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC(=O)c1ccc(C(F)(F)F)cc1)NN1CCCCCC1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-7-5-11(6-8-12)13(22)19-14(23)20-21-9-3-1-2-4-10-21/h5-8H,1-4,9-10H2,(H2,19,20,22,23)
InChIKeyCZWVZZNGCAHEKP-UHFFFAOYSA-N
XLogP2.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide
CID 9204634
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
N-(morpholin-4-ylcarbamoyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2746155
[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid
CID 68892192
1-[[4-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 45427620
4-(3-aminoprop-1-ynyl)-N-piperidin-1-ylbenzamide
CID 83022536
3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid
CID 83019821
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide (CID 2743593) is N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide is O=C(NC(=O)c1ccc(C(F)(F)F)cc1)NN1CCCCCC1.
What is the InChIKey of N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide?
The InChIKey is CZWVZZNGCAHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)12-7-5-11(6-8-12)13(22)19-14(23)20-21-9-3-1-2-4-10-21/h5-8H,1-4,9-10H2,(H2,19,20,22,23).
What are the key properties of N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide?
N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide has a molecular weight of 329.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 2743593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).