5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol

C23H30ClFN2O2 — CID 42287648

IUPAC5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O
InChIInChI=1S/C23H30ClFN2O2/c1-26(16-19-12-23(29-2)22(28)13-21(19)24)14-18-4-3-10-27(15-18)11-9-17-5-7-20(25)8-6-17/h5-8,12-13,18,28H,3-4,9-11,14-16H2,1-2H3/t18-/m0/s1
InChIKeyLXLBVYFWVQXTJA-SFHVURJKSA-N
MW420.96 g/mol
LogP4.58
Rot. Bonds8

About 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol

5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol (PubChem CID 42287648) has the molecular formula C23H30ClFN2O2 and a molecular weight of 420.96 g/mol. Its IUPAC name is 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol
PubChem CID42287648
Molecular FormulaC23H30ClFN2O2
Molecular Weight420.96 g/mol
Exact Mass420.20
IUPAC Name5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O
InChIInChI=1S/C23H30ClFN2O2/c1-26(16-19-12-23(29-2)22(28)13-21(19)24)14-18-4-3-10-27(15-18)11-9-17-5-7-20(25)8-6-17/h5-8,12-13,18,28H,3-4,9-11,14-16H2,1-2H3/t18-/m0/s1
InChIKeyLXLBVYFWVQXTJA-SFHVURJKSA-N
XLogP4.58
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol with MolForge

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Related Compounds

4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
CID 42383425
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
2-methoxy-4-[[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 25284204
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45182470
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 42094947
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclobutanamine
CID 26392696
2-methoxy-6-[[methyl-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 45244943
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42100663
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
CID 45243649

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol?
The IUPAC name of 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol (CID 42287648) is 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol is COc1cc(CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol?
The InChIKey is LXLBVYFWVQXTJA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClFN2O2/c1-26(16-19-12-23(29-2)22(28)13-21(19)24)14-18-4-3-10-27(15-18)11-9-17-5-7-20(25)8-6-17/h5-8,12-13,18,28H,3-4,9-11,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol?
5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol has a molecular weight of 420.96 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 42287648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).