(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one

C16H22F3N3O — CID 146168287

IUPAC(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESCCCCn1ccc(N2CCCN/C(=C\C(=O)C(F)(F)F)C2)c1
InChIInChI=1S/C16H22F3N3O/c1-2-3-7-21-9-5-14(12-21)22-8-4-6-20-13(11-22)10-15(23)16(17,18)19/h5,9-10,12,20H,2-4,6-8,11H2,1H3/b13-10-
InChIKeyLSPQUVIIJRCUGK-RAXLEYEMSA-N
MW329.37 g/mol
LogP3.10
Rot. Bonds5

About (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one

(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one (PubChem CID 146168287) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one
PubChem CID146168287
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESCCCCn1ccc(N2CCCN/C(=C\C(=O)C(F)(F)F)C2)c1
InChIInChI=1S/C16H22F3N3O/c1-2-3-7-21-9-5-14(12-21)22-8-4-6-20-13(11-22)10-15(23)16(17,18)19/h5,9-10,12,20H,2-4,6-8,11H2,1H3/b13-10-
InChIKeyLSPQUVIIJRCUGK-RAXLEYEMSA-N
XLogP3.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.10
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

(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one
CID 146168290
(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one
CID 162397644
1-[(1-Amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one
CID 67842886
1-(1-Methylpyrrol-3-yl)-3-(propan-2-ylamino)-5-(trifluoromethyl)pyridin-2-one
CID 154605285

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
The IUPAC name of (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one (CID 146168287) is (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one is CCCCn1ccc(N2CCCN/C(=C\C(=O)C(F)(F)F)C2)c1.
What is the InChIKey of (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
The InChIKey is LSPQUVIIJRCUGK-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-2-3-7-21-9-5-14(12-21)22-8-4-6-20-13(11-22)10-15(23)16(17,18)19/h5,9-10,12,20H,2-4,6-8,11H2,1H3/b13-10-.
What are the key properties of (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one has a molecular weight of 329.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 146168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).