4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide

C16H18F3N3O2 — CID 72687307

IUPAC4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)13-5-2-12(3-6-13)4-7-14(23)21-8-1-9-22(11-10-21)15(20)24/h2-7H,1,8-11H2,(H2,20,24)
InChIKeyJYRSBPBXRAKZMY-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.33
Rot. Bonds2

About 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide

4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide (PubChem CID 72687307) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
PubChem CID72687307
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)13-5-2-12(3-6-13)4-7-14(23)21-8-1-9-22(11-10-21)15(20)24/h2-7H,1,8-11H2,(H2,20,24)
InChIKeyJYRSBPBXRAKZMY-UHFFFAOYSA-N
XLogP2.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]piperidine-1-carboxamide
CID 75534696
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide (CID 72687307) is 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JYRSBPBXRAKZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)13-5-2-12(3-6-13)4-7-14(23)21-8-1-9-22(11-10-21)15(20)24/h2-7H,1,8-11H2,(H2,20,24).
What are the key properties of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72687307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).