benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide

C44H43ClF6N8O2S2 — CID 164977154

IUPACbenzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide
SMILESNC1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.O=C(Cl)c1ccccc1.O=C(NC1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)c1ccccc1
InChIInChI=1S/C22H21F3N4OS.C15H17F3N4S.C7H5ClO/c23-22(24,25)11-16-8-17-18(26-13-27-20(17)31-16)29-7-6-21(12-29)9-15(10-21)28-19(30)14-4-2-1-3-5-14;16-15(17,18)6-10-3-11-12(20-8-21-13(11)23-10)22-2-1-14(7-22)4-9(19)5-14;8-7(9)6-4-2-1-3-5-6/h1-5,8,13,15H,6-7,9-12H2,(H,28,30);3,8-9H,1-2,4-7,19H2;1-5H
InChIKeyDYIFJEMSRFLDGV-UHFFFAOYSA-N
MW929.46 g/mol
LogP9.76
Rot. Bonds7

About benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide

benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide (PubChem CID 164977154) has the molecular formula C44H43ClF6N8O2S2 and a molecular weight of 929.46 g/mol. Its IUPAC name is benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide.

Molecular Properties

Compound Namebenzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide
PubChem CID164977154
Molecular FormulaC44H43ClF6N8O2S2
Molecular Weight929.46 g/mol
Exact Mass928.25
IUPAC Namebenzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide
SMILESNC1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.O=C(Cl)c1ccccc1.O=C(NC1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)c1ccccc1
InChIInChI=1S/C22H21F3N4OS.C15H17F3N4S.C7H5ClO/c23-22(24,25)11-16-8-17-18(26-13-27-20(17)31-16)29-7-6-21(12-29)9-15(10-21)28-19(30)14-4-2-1-3-5-14;16-15(17,18)6-10-3-11-12(20-8-21-13(11)23-10)22-2-1-14(7-22)4-9(19)5-14;8-7(9)6-4-2-1-3-5-6/h1-5,8,13,15H,6-7,9-12H2,(H,28,30);3,8-9H,1-2,4-7,19H2;1-5H
InChIKeyDYIFJEMSRFLDGV-UHFFFAOYSA-N
XLogP9.76
TPSA130.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.46
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide?
The IUPAC name of benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide (CID 164977154) is benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide.
What is the SMILES notation for benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide?
The canonical SMILES for benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide is NC1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.O=C(Cl)c1ccccc1.O=C(NC1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)c1ccccc1.
What is the InChIKey of benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide?
The InChIKey is DYIFJEMSRFLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS.C15H17F3N4S.C7H5ClO/c23-22(24,25)11-16-8-17-18(26-13-27-20(17)31-16)29-7-6-21(12-29)9-15(10-21)28-19(30)14-4-2-1-3-5-14;16-15(17,18)6-10-3-11-12(20-8-21-13(11)23-10)22-2-1-14(7-22)4-9(19)5-14;8-7(9)6-4-2-1-3-5-6/h1-5,8,13,15H,6-7,9-12H2,(H,28,30);3,8-9H,1-2,4-7,19H2;1-5H.
What are the key properties of benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide?
benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide has a molecular weight of 929.46 g/mol, XLogP of 9.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine;N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzamide is sourced from PubChem (CID 164977154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).