N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide

C28H30F2N2O2 — CID 46931735

IUPACN-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1
InChIInChI=1S/C28H30F2N2O2/c1-18-15-21(24-6-4-3-5-20(24)11-13-32-19(2)33)7-9-23(18)25-17-31-14-12-28(25,34)22-8-10-26(29)27(30)16-22/h3-10,15-16,25,31,34H,11-14,17H2,1-2H3,(H,32,33)/t25-,28+/m1/s1
InChIKeyXFWYGUIBGIDKJT-NAKRPHOHSA-N
MW464.56 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide

N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide (PubChem CID 46931735) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide
PubChem CID46931735
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1
InChIInChI=1S/C28H30F2N2O2/c1-18-15-21(24-6-4-3-5-20(24)11-13-32-19(2)33)7-9-23(18)25-17-31-14-12-28(25,34)22-8-10-26(29)27(30)16-22/h3-10,15-16,25,31,34H,11-14,17H2,1-2H3,(H,32,33)/t25-,28+/m1/s1
InChIKeyXFWYGUIBGIDKJT-NAKRPHOHSA-N
XLogP4.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide (CID 46931735) is N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
The InChIKey is XFWYGUIBGIDKJT-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-18-15-21(24-6-4-3-5-20(24)11-13-32-19(2)33)7-9-23(18)25-17-31-14-12-28(25,34)22-8-10-26(29)27(30)16-22/h3-10,15-16,25,31,34H,11-14,17H2,1-2H3,(H,32,33)/t25-,28+/m1/s1.
What are the key properties of N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide has a molecular weight of 464.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 46931735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).