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

C16H20F3N3O2 — CID 110811670

IUPACN-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O2/c1-10(2)20-16(24)22-7-3-6-21(8-9-22)15(23)11-4-5-12(17)14(19)13(11)18/h4-5,10H,3,6-9H2,1-2H3,(H,20,24)
InChIKeyVOTKIWBCWWHEHE-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.37
Rot. Bonds2

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

N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811670) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID110811670
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC NameN-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O2/c1-10(2)20-16(24)22-7-3-6-21(8-9-22)15(23)11-4-5-12(17)14(19)13(11)18/h4-5,10H,3,6-9H2,1-2H3,(H,20,24)
InChIKeyVOTKIWBCWWHEHE-UHFFFAOYSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813489
N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811669
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811718
N-propan-2-yl-4-[(2,3,4-trifluorobenzoyl)amino]piperidine-1-carboxamide
CID 110822364
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808668
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
2-chloro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]propanamide
CID 108566670
(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108547486
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 110811670) is N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VOTKIWBCWWHEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-10(2)20-16(24)22-7-3-6-21(8-9-22)15(23)11-4-5-12(17)14(19)13(11)18/h4-5,10H,3,6-9H2,1-2H3,(H,20,24).
What are the key properties of N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).