(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride

C25H33ClFNO2 — CID 67842080

IUPAC(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
SMILESCOc1ccc(OC[C@@H]2CN(C3CCCCC3)CC[C@H]2c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C25H32FNO2.ClH/c1-28-23-11-13-24(14-12-23)29-18-20-17-27(22-5-3-2-4-6-22)16-15-25(20)19-7-9-21(26)10-8-19;/h7-14,20,22,25H,2-6,15-18H2,1H3;1H/t20-,25-;/m0./s1
InChIKeySXDDQPIQJKBLRM-VMZNWUEUSA-N
MW434.00 g/mol
LogP6.07
Rot. Bonds6

About (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride

(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride (PubChem CID 67842080) has the molecular formula C25H33ClFNO2 and a molecular weight of 434.00 g/mol. Its IUPAC name is (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
PubChem CID67842080
Molecular FormulaC25H33ClFNO2
Molecular Weight434.00 g/mol
Exact Mass433.22
IUPAC Name(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
SMILESCOc1ccc(OC[C@@H]2CN(C3CCCCC3)CC[C@H]2c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C25H32FNO2.ClH/c1-28-23-11-13-24(14-12-23)29-18-20-17-27(22-5-3-2-4-6-22)16-15-25(20)19-7-9-21(26)10-8-19;/h7-14,20,22,25H,2-6,15-18H2,1H3;1H/t20-,25-;/m0./s1
InChIKeySXDDQPIQJKBLRM-VMZNWUEUSA-N
XLogP6.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 18635514
1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
CID 19832084
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine
CID 70401571
2,3-dihydroxybutanedioic acid;4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine
CID 23319406
(3R,4R)-1-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
CID 174931072
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
[(3S,4R)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-3-yl]methanol
CID 11220784
1-(iodomethyl)-3-[(4-methoxyphenoxy)methyl]-4-phenylpiperidine
CID 70449893
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 4318392
(3R,4R)-3-[(4-methoxyphenoxy)methyl]-4-phenyl-1-(1,1,2-trifluoroethyl)piperidine;hydrobromide
CID 67638292
3-[(4-methoxyphenoxy)methyl]-1-[methoxy(phenoxy)phosphoryl]-4-phenylpiperidine
CID 58600274

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride?
The IUPAC name of (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride (CID 67842080) is (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride?
The canonical SMILES for (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride is COc1ccc(OC[C@@H]2CN(C3CCCCC3)CC[C@H]2c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride?
The InChIKey is SXDDQPIQJKBLRM-VMZNWUEUSA-N. The full InChI is InChI=1S/C25H32FNO2.ClH/c1-28-23-11-13-24(14-12-23)29-18-20-17-27(22-5-3-2-4-6-22)16-15-25(20)19-7-9-21(26)10-8-19;/h7-14,20,22,25H,2-6,15-18H2,1H3;1H/t20-,25-;/m0./s1.
What are the key properties of (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride?
(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride is sourced from PubChem (CID 67842080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).