(3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine

C28H31F2NO — CID 131740303

IUPAC(3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine
SMILESCOCCCc1ccccc1-c1ccc([C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C28H31F2NO/c1-19-14-21(26-8-4-3-6-20(26)7-5-13-32-2)9-10-25(19)28-18-31-12-11-27(28)22-15-23(29)17-24(30)16-22/h3-4,6,8-10,14-17,27-28,31H,5,7,11-13,18H2,1-2H3/t27-,28-/m0/s1
InChIKeyWBNWYMZROLODSI-NSOVKSMOSA-N
MW435.56 g/mol
LogP6.38
Rot. Bonds7

About (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine

(3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine (PubChem CID 131740303) has the molecular formula C28H31F2NO and a molecular weight of 435.56 g/mol. Its IUPAC name is (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine.

Molecular Properties

Compound Name(3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine
PubChem CID131740303
Molecular FormulaC28H31F2NO
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine
SMILESCOCCCc1ccccc1-c1ccc([C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C28H31F2NO/c1-19-14-21(26-8-4-3-6-20(26)7-5-13-32-2)9-10-25(19)28-18-31-12-11-27(28)22-15-23(29)17-24(30)16-22/h3-4,6,8-10,14-17,27-28,31H,5,7,11-13,18H2,1-2H3/t27-,28-/m0/s1
InChIKeyWBNWYMZROLODSI-NSOVKSMOSA-N
XLogP6.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine?
The IUPAC name of (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine (CID 131740303) is (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine.
What is the SMILES notation for (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine?
The canonical SMILES for (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine is COCCCc1ccccc1-c1ccc([C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine?
The InChIKey is WBNWYMZROLODSI-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H31F2NO/c1-19-14-21(26-8-4-3-6-20(26)7-5-13-32-2)9-10-25(19)28-18-31-12-11-27(28)22-15-23(29)17-24(30)16-22/h3-4,6,8-10,14-17,27-28,31H,5,7,11-13,18H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine?
(3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine has a molecular weight of 435.56 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3,5-difluorophenyl)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]piperidine is sourced from PubChem (CID 131740303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).