N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide

C14H16ClF2N3O2 — CID 99841434

IUPACN-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)C(F)F)CC1
InChIInChI=1S/C14H16ClF2N3O2/c15-10-2-4-11(5-3-10)18-14(22)20-7-1-6-19(8-9-20)13(21)12(16)17/h2-5,12H,1,6-9H2,(H,18,22)
InChIKeyOHSAIIOAZKQTMW-UHFFFAOYSA-N
MW331.75 g/mol
LogP2.67
Rot. Bonds2

About N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide

N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 99841434) has the molecular formula C14H16ClF2N3O2 and a molecular weight of 331.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide
PubChem CID99841434
Molecular FormulaC14H16ClF2N3O2
Molecular Weight331.75 g/mol
Exact Mass331.09
IUPAC NameN-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)C(F)F)CC1
InChIInChI=1S/C14H16ClF2N3O2/c15-10-2-4-11(5-3-10)18-14(22)20-7-1-6-19(8-9-20)13(21)12(16)17/h2-5,12H,1,6-9H2,(H,18,22)
InChIKeyOHSAIIOAZKQTMW-UHFFFAOYSA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
CID 47812768
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(4-chlorophenyl)-4-(pyrazine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813242
N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 138809661
N-[4-(difluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47162409
N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 38275398
4-(4-chlorobenzoyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 55560081
N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
CID 60970982
N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 54584424
N-(4-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxamide
CID 38274940
N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide (CID 99841434) is N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)C(F)F)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OHSAIIOAZKQTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O2/c15-10-2-4-11(5-3-10)18-14(22)20-7-1-6-19(8-9-20)13(21)12(16)17/h2-5,12H,1,6-9H2,(H,18,22).
What are the key properties of N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide?
N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 331.75 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99841434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).