(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C39H46F4N2O4 — CID 11534868

IUPAC(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C22H28FNO3.C17H18F3NO/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16;1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h3-9,17,21,25H,10-15H2,1-2H3;2-10,16,21H,11-12H2,1H3/t21-;/m1./s1
InChIKeyQIEKUNZSVMENHF-ZMBIFBSDSA-N
MW682.80 g/mol
LogP8.27
Rot. Bonds13

About (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 11534868) has the molecular formula C39H46F4N2O4 and a molecular weight of 682.80 g/mol. Its IUPAC name is (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID11534868
Molecular FormulaC39H46F4N2O4
Molecular Weight682.80 g/mol
Exact Mass682.34
IUPAC Name(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C22H28FNO3.C17H18F3NO/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16;1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h3-9,17,21,25H,10-15H2,1-2H3;2-10,16,21H,11-12H2,1H3/t21-;/m1./s1
InChIKeyQIEKUNZSVMENHF-ZMBIFBSDSA-N
XLogP8.27
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine with MolForge

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Related Compounds

(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
(2,3-dimethoxyphenyl)-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 18786048
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
CID 59915472
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
CID 139836307
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-(3-tritiophenyl)propan-1-amine
CID 11758740

Frequently Asked Questions

What is the IUPAC name of (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 11534868) is (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is QIEKUNZSVMENHF-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H28FNO3.C17H18F3NO/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16;1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h3-9,17,21,25H,10-15H2,1-2H3;2-10,16,21H,11-12H2,1H3/t21-;/m1./s1.
What are the key properties of (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 682.80 g/mol, XLogP of 8.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 11534868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).