3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide

C23H25F3N4O2 — CID 42857106

IUPAC3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C23H25F3N4O2/c1-16(2)14-21(31)28-19-8-9-20(27-15-19)29-10-3-11-30(13-12-29)22(32)17-4-6-18(7-5-17)23(24,25)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,28,31)
InChIKeyIECIQOZYEHVXIJ-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.36
Rot. Bonds4

About 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide

3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide (PubChem CID 42857106) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
PubChem CID42857106
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C23H25F3N4O2/c1-16(2)14-21(31)28-19-8-9-20(27-15-19)29-10-3-11-30(13-12-29)22(32)17-4-6-18(7-5-17)23(24,25)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,28,31)
InChIKeyIECIQOZYEHVXIJ-UHFFFAOYSA-N
XLogP4.36
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
CID 46053391
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide
CID 46628495
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46053501
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide (CID 42857106) is 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide is CC(C)=CC(=O)Nc1ccc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide?
The InChIKey is IECIQOZYEHVXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-16(2)14-21(31)28-19-8-9-20(27-15-19)29-10-3-11-30(13-12-29)22(32)17-4-6-18(7-5-17)23(24,25)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,28,31).
What are the key properties of 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide?
3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide has a molecular weight of 446.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 42857106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).