3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol

C26H31FN6O2 — CID 178109775

IUPAC3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol
SMILESCc1cccc(C)c1O.O=C(CCC1CC1)Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1
InChIInChI=1S/C18H21FN6O.C8H10O/c19-13-2-1-9-25(11-13)14-6-7-16(15(10-14)18-21-23-24-22-18)20-17(26)8-5-12-3-4-12;1-6-4-3-5-7(2)8(6)9/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,20,26)(H,21,22,23,24);3-5,9H,1-2H3
InChIKeyLHZKPASOKUJPPE-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.07
Rot. Bonds6

About 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol

3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol (PubChem CID 178109775) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol.

Molecular Properties

Compound Name3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol
PubChem CID178109775
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol
SMILESCc1cccc(C)c1O.O=C(CCC1CC1)Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1
InChIInChI=1S/C18H21FN6O.C8H10O/c19-13-2-1-9-25(11-13)14-6-7-16(15(10-14)18-21-23-24-22-18)20-17(26)8-5-12-3-4-12;1-6-4-3-5-7(2)8(6)9/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,20,26)(H,21,22,23,24);3-5,9H,1-2H3
InChIKeyLHZKPASOKUJPPE-UHFFFAOYSA-N
XLogP5.07
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol?
The IUPAC name of 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol (CID 178109775) is 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol.
What is the SMILES notation for 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol?
The canonical SMILES for 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol is Cc1cccc(C)c1O.O=C(CCC1CC1)Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1.
What is the InChIKey of 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol?
The InChIKey is LHZKPASOKUJPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O.C8H10O/c19-13-2-1-9-25(11-13)14-6-7-16(15(10-14)18-21-23-24-22-18)20-17(26)8-5-12-3-4-12;1-6-4-3-5-7(2)8(6)9/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,20,26)(H,21,22,23,24);3-5,9H,1-2H3.
What are the key properties of 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol?
3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol has a molecular weight of 478.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol is sourced from PubChem (CID 178109775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).