3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

C22H18F5N3O2 — CID 171761431

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3ccc(C(F)(F)F)nc3)c1O2)C(F)F
InChIInChI=1S/C22H18F5N3O2/c1-21(2,19(23)24)20(31)30-11-14-7-16(30)15-10-28-9-13(18(15)32-14)5-3-12-4-6-17(29-8-12)22(25,26)27/h4,6,8-10,14,16,19H,7,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyRLAWJCITHVMFDN-HOCLYGCPSA-N
MW451.40 g/mol
LogP4.22
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 171761431) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID171761431
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3ccc(C(F)(F)F)nc3)c1O2)C(F)F
InChIInChI=1S/C22H18F5N3O2/c1-21(2,19(23)24)20(31)30-11-14-7-16(30)15-10-28-9-13(18(15)32-14)5-3-12-4-6-17(29-8-12)22(25,26)27/h4,6,8-10,14,16,19H,7,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyRLAWJCITHVMFDN-HOCLYGCPSA-N
XLogP4.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 171761431) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3ccc(C(F)(F)F)nc3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is RLAWJCITHVMFDN-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H18F5N3O2/c1-21(2,19(23)24)20(31)30-11-14-7-16(30)15-10-28-9-13(18(15)32-14)5-3-12-4-6-17(29-8-12)22(25,26)27/h4,6,8-10,14,16,19H,7,11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one has a molecular weight of 451.40 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is sourced from PubChem (CID 171761431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).