1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane

C35H35F4N7O — CID 158324212

IUPAC1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane
SMILESC.CC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C18H16F2N2O.C16H15F2N5.CH4/c1-18(19,20)15-7-4-13(5-8-15)3-6-14-11-22-10-9-16(14)17(23)12-21-2;1-16(17,18)13-6-3-11(4-7-13)2-5-12-10-19-9-8-14(12)15-20-22-23-21-15;/h4-5,7-11H,3,6,12H2,1H3;3-4,6-10H,2,5H2,1H3,(H,20,21,22,23);1H4
InChIKeyGPFGWDIKRPPDKJ-UHFFFAOYSA-N
MW645.71 g/mol
LogP7.88
Rot. Bonds11

About 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane

1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane (PubChem CID 158324212) has the molecular formula C35H35F4N7O and a molecular weight of 645.71 g/mol. Its IUPAC name is 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane.

Molecular Properties

Compound Name1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane
PubChem CID158324212
Molecular FormulaC35H35F4N7O
Molecular Weight645.71 g/mol
Exact Mass645.28
IUPAC Name1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane
SMILESC.CC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C18H16F2N2O.C16H15F2N5.CH4/c1-18(19,20)15-7-4-13(5-8-15)3-6-14-11-22-10-9-16(14)17(23)12-21-2;1-16(17,18)13-6-3-11(4-7-13)2-5-12-10-19-9-8-14(12)15-20-22-23-21-15;/h4-5,7-11H,3,6,12H2,1H3;3-4,6-10H,2,5H2,1H3,(H,20,21,22,23);1H4
InChIKeyGPFGWDIKRPPDKJ-UHFFFAOYSA-N
XLogP7.88
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane?
The IUPAC name of 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane (CID 158324212) is 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane.
What is the SMILES notation for 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane?
The canonical SMILES for 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane is C.CC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1.
What is the InChIKey of 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane?
The InChIKey is GPFGWDIKRPPDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O.C16H15F2N5.CH4/c1-18(19,20)15-7-4-13(5-8-15)3-6-14-11-22-10-9-16(14)17(23)12-21-2;1-16(17,18)13-6-3-11(4-7-13)2-5-12-10-19-9-8-14(12)15-20-22-23-21-15;/h4-5,7-11H,3,6,12H2,1H3;3-4,6-10H,2,5H2,1H3,(H,20,21,22,23);1H4.
What are the key properties of 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane?
1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane has a molecular weight of 645.71 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane is sourced from PubChem (CID 158324212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).