(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol

C31H36F2N2O3 — CID 18396392

IUPAC(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C31H36F2N2O3/c32-23-7-3-20(4-8-23)25(21-5-9-24(33)10-6-21)2-1-15-35-16-13-22(14-17-35)29-18-27-26(30(19-34)38-29)11-12-28(36)31(27)37/h3-12,22,25,29-30,36-37H,1-2,13-19,34H2/t29-,30-/m1/s1
InChIKeyUREKPENCOYCBBW-LOYHVIPDSA-N
MW522.64 g/mol
LogP5.64
Rot. Bonds8

About (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol

(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 18396392) has the molecular formula C31H36F2N2O3 and a molecular weight of 522.64 g/mol. Its IUPAC name is (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID18396392
Molecular FormulaC31H36F2N2O3
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C31H36F2N2O3/c32-23-7-3-20(4-8-23)25(21-5-9-24(33)10-6-21)2-1-15-35-16-13-22(14-17-35)29-18-27-26(30(19-34)38-29)11-12-28(36)31(27)37/h3-12,22,25,29-30,36-37H,1-2,13-19,34H2/t29-,30-/m1/s1
InChIKeyUREKPENCOYCBBW-LOYHVIPDSA-N
XLogP5.64
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol (CID 18396392) is (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol is NC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc(O)c2O.
What is the InChIKey of (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is UREKPENCOYCBBW-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H36F2N2O3/c32-23-7-3-20(4-8-23)25(21-5-9-24(33)10-6-21)2-1-15-35-16-13-22(14-17-35)29-18-27-26(30(19-34)38-29)11-12-28(36)31(27)37/h3-12,22,25,29-30,36-37H,1-2,13-19,34H2/t29-,30-/m1/s1.
What are the key properties of (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol?
(1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 522.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 18396392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).