4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C20H22F3N3O2 — CID 71097751

IUPAC4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)C2=CCCC=C2)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)16-7-9-17(10-8-16)24-19(28)26-12-4-11-25(13-14-26)18(27)15-5-2-1-3-6-15/h2,5-10H,1,3-4,11-14H2,(H,24,28)
InChIKeyHDXFGYUPGRXJEN-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.05
Rot. Bonds2

About 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 71097751) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID71097751
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)C2=CCCC=C2)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)16-7-9-17(10-8-16)24-19(28)26-12-4-11-25(13-14-26)18(27)15-5-2-1-3-6-15/h2,5-10H,1,3-4,11-14H2,(H,24,28)
InChIKeyHDXFGYUPGRXJEN-UHFFFAOYSA-N
XLogP4.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide
CID 89271593
4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575
4-[(2S)-2-hydroxybutyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 97025685
4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 70810616
4-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113104985
9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 71566458
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 54584424
3-pyridin-4-yloxy-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 122255985

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 71097751) is 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)C2=CCCC=C2)CC1.
What is the InChIKey of 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HDXFGYUPGRXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)16-7-9-17(10-8-16)24-19(28)26-12-4-11-25(13-14-26)18(27)15-5-2-1-3-6-15/h2,5-10H,1,3-4,11-14H2,(H,24,28).
What are the key properties of 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71097751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).