1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine

C58H62F4N2O6 — CID 159633341

IUPAC1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(c1)OC[C@@H](c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(OCCN2CCCCC2)cc1.COc1ccc2c(c1)OC[C@@H](c1ccccc1F)[C@H]2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C30H32F3NO3.C28H30FNO3/c1-35-25-12-13-26-28(19-25)37-20-27(22-6-5-7-23(18-22)30(31,32)33)29(26)21-8-10-24(11-9-21)36-17-16-34-14-3-2-4-15-34;1-31-22-12-13-24-27(18-22)33-19-25(23-6-2-3-7-26(23)29)28(24)20-8-10-21(11-9-20)32-17-16-30-14-4-5-15-30/h5-13,18-19,27,29H,2-4,14-17,20H2,1H3;2-3,6-13,18,25,28H,4-5,14-17,19H2,1H3/t27-,29-;25-,28-/m00/s1
InChIKeyMPKMYOCWQDWGKR-TTYQIUBESA-N
MW959.13 g/mol
LogP12.50
Rot. Bonds14

About 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine

1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine (PubChem CID 159633341) has the molecular formula C58H62F4N2O6 and a molecular weight of 959.13 g/mol. Its IUPAC name is 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
PubChem CID159633341
Molecular FormulaC58H62F4N2O6
Molecular Weight959.13 g/mol
Exact Mass958.45
IUPAC Name1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(c1)OC[C@@H](c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(OCCN2CCCCC2)cc1.COc1ccc2c(c1)OC[C@@H](c1ccccc1F)[C@H]2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C30H32F3NO3.C28H30FNO3/c1-35-25-12-13-26-28(19-25)37-20-27(22-6-5-7-23(18-22)30(31,32)33)29(26)21-8-10-24(11-9-21)36-17-16-34-14-3-2-4-15-34;1-31-22-12-13-24-27(18-22)33-19-25(23-6-2-3-7-26(23)29)28(24)20-8-10-21(11-9-20)32-17-16-30-14-4-5-15-30/h5-13,18-19,27,29H,2-4,14-17,20H2,1H3;2-3,6-13,18,25,28H,4-5,14-17,19H2,1H3/t27-,29-;25-,28-/m00/s1
InChIKeyMPKMYOCWQDWGKR-TTYQIUBESA-N
XLogP12.50
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.13
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine (CID 159633341) is 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine is COc1ccc2c(c1)OC[C@@H](c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(OCCN2CCCCC2)cc1.COc1ccc2c(c1)OC[C@@H](c1ccccc1F)[C@H]2c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
The InChIKey is MPKMYOCWQDWGKR-TTYQIUBESA-N. The full InChI is InChI=1S/C30H32F3NO3.C28H30FNO3/c1-35-25-12-13-26-28(19-25)37-20-27(22-6-5-7-23(18-22)30(31,32)33)29(26)21-8-10-24(11-9-21)36-17-16-34-14-3-2-4-15-34;1-31-22-12-13-24-27(18-22)33-19-25(23-6-2-3-7-26(23)29)28(24)20-8-10-21(11-9-20)32-17-16-30-14-4-5-15-30/h5-13,18-19,27,29H,2-4,14-17,20H2,1H3;2-3,6-13,18,25,28H,4-5,14-17,19H2,1H3/t27-,29-;25-,28-/m00/s1.
What are the key properties of 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine?
1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine has a molecular weight of 959.13 g/mol, XLogP of 12.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 159633341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).