(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one

C18H18F3N3O — CID 146168290

IUPAC(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one
SMILESO=C(/C=C1/CN(c2ccn(-c3ccccc3)c2)CCCN1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)17(25)11-14-12-23(9-4-8-22-14)16-7-10-24(13-16)15-5-2-1-3-6-15/h1-3,5-7,10-11,13,22H,4,8-9,12H2/b14-11-
InChIKeyIBOQPCPZPOGBSP-KAMYIIQDSA-N
MW349.36 g/mol
LogP3.29
Rot. Bonds3

About (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one

(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one (PubChem CID 146168290) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one
PubChem CID146168290
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one
SMILESO=C(/C=C1/CN(c2ccn(-c3ccccc3)c2)CCCN1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)17(25)11-14-12-23(9-4-8-22-14)16-7-10-24(13-16)15-5-2-1-3-6-15/h1-3,5-7,10-11,13,22H,4,8-9,12H2/b14-11-
InChIKeyIBOQPCPZPOGBSP-KAMYIIQDSA-N
XLogP3.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one?
The IUPAC name of (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one (CID 146168290) is (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one.
What is the SMILES notation for (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one?
The canonical SMILES for (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one is O=C(/C=C1/CN(c2ccn(-c3ccccc3)c2)CCCN1)C(F)(F)F.
What is the InChIKey of (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one?
The InChIKey is IBOQPCPZPOGBSP-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)17(25)11-14-12-23(9-4-8-22-14)16-7-10-24(13-16)15-5-2-1-3-6-15/h1-3,5-7,10-11,13,22H,4,8-9,12H2/b14-11-.
What are the key properties of (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one?
(3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one has a molecular weight of 349.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,1-trifluoro-3-[4-(1-phenylpyrrol-3-yl)-1,4-diazepan-2-ylidene]propan-2-one is sourced from PubChem (CID 146168290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).