methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate

C28H30F2N2O2 — CID 58083324

IUPACmethyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C28H30F2N2O2/c1-18-13-20(25-6-4-3-5-19(25)9-12-32-28(33)34-2)7-8-24(18)27-17-31-11-10-26(27)21-14-22(29)16-23(30)15-21/h3-8,13-16,26-27,31H,9-12,17H2,1-2H3,(H,32,33)/t26-,27-/m1/s1
InChIKeyDFBAAYXODOPNFO-KAYWLYCHSA-N
MW464.56 g/mol
LogP5.70
Rot. Bonds6

About methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate

methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate (PubChem CID 58083324) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate
PubChem CID58083324
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namemethyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C28H30F2N2O2/c1-18-13-20(25-6-4-3-5-19(25)9-12-32-28(33)34-2)7-8-24(18)27-17-31-11-10-26(27)21-14-22(29)16-23(30)15-21/h3-8,13-16,26-27,31H,9-12,17H2,1-2H3,(H,32,33)/t26-,27-/m1/s1
InChIKeyDFBAAYXODOPNFO-KAYWLYCHSA-N
XLogP5.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate (CID 58083324) is methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate is COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate?
The InChIKey is DFBAAYXODOPNFO-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-18-13-20(25-6-4-3-5-19(25)9-12-32-28(33)34-2)7-8-24(18)27-17-31-11-10-26(27)21-14-22(29)16-23(30)15-21/h3-8,13-16,26-27,31H,9-12,17H2,1-2H3,(H,32,33)/t26-,27-/m1/s1.
What are the key properties of methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate?
methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate has a molecular weight of 464.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 58083324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).