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

C34H31F4N7O — CID 161144386

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
SMILESCC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C18H16F2N2O.C16H15F2N5/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)
InChIKeyUNVXMNLQTUBPMM-UHFFFAOYSA-N
MW629.66 g/mol
LogP7.24
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

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 (PubChem CID 161144386) has the molecular formula C34H31F4N7O and a molecular weight of 629.66 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.

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
PubChem CID161144386
Molecular FormulaC34H31F4N7O
Molecular Weight629.66 g/mol
Exact Mass629.25
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
SMILESCC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C18H16F2N2O.C16H15F2N5/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)
InChIKeyUNVXMNLQTUBPMM-UHFFFAOYSA-N
XLogP7.24
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 57.24
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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Related Compounds

1-(3,4-Dimethyl-phenyl)-4-(5-pyridin-3-yl-tetrazol-2-yl)-butan-1-one
CID 3228675
1-(3,4-Dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one
CID 3228680
2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridin-3-yl]ethanone
CID 19791920
4-butyl-3-[[4-[3-(2H-tetrazol-5-yl)pyridin-4-yl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
CID 53648739
4-propyl-3-[[4-[4-(2H-tetrazol-5-yl)pyridin-3-yl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
CID 53996337
4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)pyridin-4-yl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
CID 54014157
4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
CID 54481137
1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
CID 58110483
4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CID 89310280
4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 89310281
4-(2H-tetrazol-5-yl)-N-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]benzamide
CID 89622794
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide
CID 90227608

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?
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 (CID 161144386) 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.
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?
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 is 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?
The InChIKey is UNVXMNLQTUBPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O.C16H15F2N5/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).
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?
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 has a molecular weight of 629.66 g/mol, XLogP of 7.24, 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 is sourced from PubChem (CID 161144386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).