N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

C25H35FN2O2 — CID 45192419

IUPACN-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(CCC(C)C)CC1
InChIInChI=1S/C25H35FN2O2/c1-18(2)9-13-28-14-10-20(11-15-28)24(17-21-7-5-6-8-23(21)26)27(4)25(29)22-12-16-30-19(22)3/h5-8,12,16,18,20,24H,9-11,13-15,17H2,1-4H3
InChIKeySWPSJDQHOPWWBF-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.17
Rot. Bonds8

About N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 45192419) has the molecular formula C25H35FN2O2 and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
PubChem CID45192419
Molecular FormulaC25H35FN2O2
Molecular Weight414.57 g/mol
Exact Mass414.27
IUPAC NameN-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(CCC(C)C)CC1
InChIInChI=1S/C25H35FN2O2/c1-18(2)9-13-28-14-10-20(11-15-28)24(17-21-7-5-6-8-23(21)26)27(4)25(29)22-12-16-30-19(22)3/h5-8,12,16,18,20,24H,9-11,13-15,17H2,1-4H3
InChIKeySWPSJDQHOPWWBF-UHFFFAOYSA-N
XLogP5.17
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide (CID 45192419) is N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide is Cc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(CCC(C)C)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
The InChIKey is SWPSJDQHOPWWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O2/c1-18(2)9-13-28-14-10-20(11-15-28)24(17-21-7-5-6-8-23(21)26)27(4)25(29)22-12-16-30-19(22)3/h5-8,12,16,18,20,24H,9-11,13-15,17H2,1-4H3.
What are the key properties of N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 45192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).