4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C17H19F4N3O2 — CID 74246966

IUPAC4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H19F4N3O2/c18-14-10-12(4-5-13(14)17(19,20)21)22-16(26)24-7-1-6-23(8-9-24)15(25)11-2-3-11/h4-5,10-11H,1-3,6-9H2,(H,22,26)
InChIKeyZYNQUIBCLMSSPJ-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.32
Rot. Bonds2

About 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 74246966) has the molecular formula C17H19F4N3O2 and a molecular weight of 373.35 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID74246966
Molecular FormulaC17H19F4N3O2
Molecular Weight373.35 g/mol
Exact Mass373.14
IUPAC Name4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H19F4N3O2/c18-14-10-12(4-5-13(14)17(19,20)21)22-16(26)24-7-1-6-23(8-9-24)15(25)11-2-3-11/h4-5,10-11H,1-3,6-9H2,(H,22,26)
InChIKeyZYNQUIBCLMSSPJ-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
N-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161006
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 79156712
N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99830066
N-(1,3-benzothiazol-6-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99592169
4-(cyclobutanecarbonyl)-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 74243293
3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide
CID 72931767
(2S)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
CID 97444960

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 74246966) is 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZYNQUIBCLMSSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O2/c18-14-10-12(4-5-13(14)17(19,20)21)22-16(26)24-7-1-6-23(8-9-24)15(25)11-2-3-11/h4-5,10-11H,1-3,6-9H2,(H,22,26).
What are the key properties of 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 373.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 74246966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).