3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide

C20H30ClFN2O3 — CID 59475078

IUPAC3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(Cl)cc(C(=O)NC[C@H]2CCN(CC(O)C(C)(C)C)C[C@H]2F)c1
InChIInChI=1S/C20H30ClFN2O3/c1-20(2,3)18(25)12-24-6-5-13(17(22)11-24)10-23-19(26)14-7-15(21)9-16(8-14)27-4/h7-9,13,17-18,25H,5-6,10-12H2,1-4H3,(H,23,26)/t13-,17-,18?/m1/s1
InChIKeyKQENKONUDCEENY-WROHLXEZSA-N
MW400.92 g/mol
LogP3.15
Rot. Bonds6

About 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide

3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide (PubChem CID 59475078) has the molecular formula C20H30ClFN2O3 and a molecular weight of 400.92 g/mol. Its IUPAC name is 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide
PubChem CID59475078
Molecular FormulaC20H30ClFN2O3
Molecular Weight400.92 g/mol
Exact Mass400.19
IUPAC Name3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(Cl)cc(C(=O)NC[C@H]2CCN(CC(O)C(C)(C)C)C[C@H]2F)c1
InChIInChI=1S/C20H30ClFN2O3/c1-20(2,3)18(25)12-24-6-5-13(17(22)11-24)10-23-19(26)14-7-15(21)9-16(8-14)27-4/h7-9,13,17-18,25H,5-6,10-12H2,1-4H3,(H,23,26)/t13-,17-,18?/m1/s1
InChIKeyKQENKONUDCEENY-WROHLXEZSA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide?
The IUPAC name of 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide (CID 59475078) is 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide is COc1cc(Cl)cc(C(=O)NC[C@H]2CCN(CC(O)C(C)(C)C)C[C@H]2F)c1.
What is the InChIKey of 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide?
The InChIKey is KQENKONUDCEENY-WROHLXEZSA-N. The full InChI is InChI=1S/C20H30ClFN2O3/c1-20(2,3)18(25)12-24-6-5-13(17(22)11-24)10-23-19(26)14-7-15(21)9-16(8-14)27-4/h7-9,13,17-18,25H,5-6,10-12H2,1-4H3,(H,23,26)/t13-,17-,18?/m1/s1.
What are the key properties of 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide?
3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide has a molecular weight of 400.92 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3S,4R)-3-fluoro-1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-methoxybenzamide is sourced from PubChem (CID 59475078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).