N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide

C16H20F3N3O2 — CID 110811669

IUPACN-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O2/c1-2-6-20-16(24)22-8-3-7-21(9-10-22)15(23)11-4-5-12(17)14(19)13(11)18/h4-5H,2-3,6-10H2,1H3,(H,20,24)
InChIKeyJRXCPKWPBSTBJZ-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.37
Rot. Bonds3

About N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide

N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811669) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID110811669
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC NameN-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O2/c1-2-6-20-16(24)22-8-3-7-21(9-10-22)15(23)11-4-5-12(17)14(19)13(11)18/h4-5H,2-3,6-10H2,1H3,(H,20,24)
InChIKeyJRXCPKWPBSTBJZ-UHFFFAOYSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813604
4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813465
N-pentyl-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboxamide
CID 113005611
4-(2,5-dimethoxybenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813383
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
4-(2-chloro-6-fluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110365561
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808668

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 110811669) is N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JRXCPKWPBSTBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-2-6-20-16(24)22-8-3-7-21(9-10-22)15(23)11-4-5-12(17)14(19)13(11)18/h4-5H,2-3,6-10H2,1H3,(H,20,24).
What are the key properties of N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).