4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

C16H19F3N2O2 — CID 42419626

IUPAC4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccccc2C(F)(F)F)CCC1=O
InChIInChI=1S/C16H19F3N2O2/c1-2-8-20-10-11-21(9-7-14(20)22)15(23)12-5-3-4-6-13(12)16(17,18)19/h3-6H,2,7-11H2,1H3
InChIKeyOLBDPNCDJWQFAP-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.79
Rot. Bonds3

About 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 42419626) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID42419626
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccccc2C(F)(F)F)CCC1=O
InChIInChI=1S/C16H19F3N2O2/c1-2-8-20-10-11-21(9-7-14(20)22)15(23)12-5-3-4-6-13(12)16(17,18)19/h3-6H,2,7-11H2,1H3
InChIKeyOLBDPNCDJWQFAP-UHFFFAOYSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
3-ethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 114508244
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 114499783
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]acetamide
CID 154499668
2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 44621539
(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 26345937

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (CID 42419626) is 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccccc2C(F)(F)F)CCC1=O.
What is the InChIKey of 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is OLBDPNCDJWQFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-2-8-20-10-11-21(9-7-14(20)22)15(23)12-5-3-4-6-13(12)16(17,18)19/h3-6H,2,7-11H2,1H3.
What are the key properties of 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 328.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42419626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).