4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol

C21H24FNO4 — CID 11793725

IUPAC4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol
SMILESCOc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
InChIInChI=1S/C21H24FNO4/c1-26-16-6-7-17-19(12-16)27-13-18(20(17)24)23-10-8-21(25,9-11-23)14-2-4-15(22)5-3-14/h2-7,12,18,20,24-25H,8-11,13H2,1H3/t18-,20+/m1/s1
InChIKeyGMWLCSUIZDDHPL-QUCCMNQESA-N
MW373.42 g/mol
LogP2.61
Rot. Bonds3

About 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol

4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol (PubChem CID 11793725) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol
PubChem CID11793725
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol
SMILESCOc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
InChIInChI=1S/C21H24FNO4/c1-26-16-6-7-17-19(12-16)27-13-18(20(17)24)23-10-8-21(25,9-11-23)14-2-4-15(22)5-3-14/h2-7,12,18,20,24-25H,8-11,13H2,1H3/t18-,20+/m1/s1
InChIKeyGMWLCSUIZDDHPL-QUCCMNQESA-N
XLogP2.61
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol?
The IUPAC name of 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol (CID 11793725) is 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol is COc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol?
The InChIKey is GMWLCSUIZDDHPL-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24FNO4/c1-26-16-6-7-17-19(12-16)27-13-18(20(17)24)23-10-8-21(25,9-11-23)14-2-4-15(22)5-3-14/h2-7,12,18,20,24-25H,8-11,13H2,1H3/t18-,20+/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol?
4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol has a molecular weight of 373.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl]piperidin-4-ol is sourced from PubChem (CID 11793725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).