1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C56H45Cl4F6N17O8 — CID 161406384

IUPAC1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC=CC(=O)Cl.O=C(OC(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc2c(N3CCCC(C(N)=O)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C#N)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C17H15ClN6O2.C17H13ClN6O.C15H14ClN5O.C4F6O3.C3H3ClO/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17;1-3-16(25)24-5-4-23(9-11(24)8-19)17-12-6-15(20-2)13(18)7-14(12)21-10-22-17;1-18-13-5-10-12(6-11(13)16)19-8-20-15(10)21-4-2-3-9(7-21)14(17)22;5-3(6,7)1(11)13-2(12)4(8,9)10;1-2-3(4)5/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26);3,6-7,10-11H,1,4-5,9H2;5-6,8-9H,2-4,7H2,(H2,17,22);;2H,1H2
InChIKeyVUWXOXDZAJBNCI-UHFFFAOYSA-N
MW1339.89 g/mol
LogP8.74
Rot. Bonds8

About 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 161406384) has the molecular formula C56H45Cl4F6N17O8 and a molecular weight of 1339.89 g/mol. Its IUPAC name is 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID161406384
Molecular FormulaC56H45Cl4F6N17O8
Molecular Weight1339.89 g/mol
Exact Mass1337.23
IUPAC Name1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC=CC(=O)Cl.O=C(OC(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc2c(N3CCCC(C(N)=O)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C#N)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C17H15ClN6O2.C17H13ClN6O.C15H14ClN5O.C4F6O3.C3H3ClO/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17;1-3-16(25)24-5-4-23(9-11(24)8-19)17-12-6-15(20-2)13(18)7-14(12)21-10-22-17;1-18-13-5-10-12(6-11(13)16)19-8-20-15(10)21-4-2-3-9(7-21)14(17)22;5-3(6,7)1(11)13-2(12)4(8,9)10;1-2-3(4)5/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26);3,6-7,10-11H,1,4-5,9H2;5-6,8-9H,2-4,7H2,(H2,17,22);;2H,1H2
InChIKeyVUWXOXDZAJBNCI-UHFFFAOYSA-N
XLogP8.74
TPSA311.17 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.89
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(7-Chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 162252158
7-Chloro-4-(3-cyano-4-prop-2-enoylpiperazin-1-yl)quinazoline-6-carbonitrile;4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 167576547

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 161406384) is 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is C=CC(=O)Cl.O=C(OC(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc2c(N3CCCC(C(N)=O)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C#N)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl.
What is the InChIKey of 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is VUWXOXDZAJBNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2.C17H13ClN6O.C15H14ClN5O.C4F6O3.C3H3ClO/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17;1-3-16(25)24-5-4-23(9-11(24)8-19)17-12-6-15(20-2)13(18)7-14(12)21-10-22-17;1-18-13-5-10-12(6-11(13)16)19-8-20-15(10)21-4-2-3-9(7-21)14(17)22;5-3(6,7)1(11)13-2(12)4(8,9)10;1-2-3(4)5/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26);3,6-7,10-11H,1,4-5,9H2;5-6,8-9H,2-4,7H2,(H2,17,22);;2H,1H2.
What are the key properties of 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 1339.89 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 161406384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).