5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

C30H34Cl2FN3O3 — CID 75112034

IUPAC5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOCC1OC(CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C(N2CCN(c3ccc(F)cc3)CC2)C1O
InChIInChI=1S/C30H34Cl2FN3O3/c31-23-5-1-3-21(15-23)17-34(18-22-4-2-6-24(32)16-22)19-27-29(30(38)28(20-37)39-27)36-13-11-35(12-14-36)26-9-7-25(33)8-10-26/h1-10,15-16,27-30,37-38H,11-14,17-20H2
InChIKeyNEBLOKNXXUWCGM-UHFFFAOYSA-N
MW574.52 g/mol
LogP4.45
Rot. Bonds9

About 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 75112034) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID75112034
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC Name5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOCC1OC(CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C(N2CCN(c3ccc(F)cc3)CC2)C1O
InChIInChI=1S/C30H34Cl2FN3O3/c31-23-5-1-3-21(15-23)17-34(18-22-4-2-6-24(32)16-22)19-27-29(30(38)28(20-37)39-27)36-13-11-35(12-14-36)26-9-7-25(33)8-10-26/h1-10,15-16,27-30,37-38H,11-14,17-20H2
InChIKeyNEBLOKNXXUWCGM-UHFFFAOYSA-N
XLogP4.45
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 75112034) is 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is OCC1OC(CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C(N2CCN(c3ccc(F)cc3)CC2)C1O.
What is the InChIKey of 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is NEBLOKNXXUWCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c31-23-5-1-3-21(15-23)17-34(18-22-4-2-6-24(32)16-22)19-27-29(30(38)28(20-37)39-27)36-13-11-35(12-14-36)26-9-7-25(33)8-10-26/h1-10,15-16,27-30,37-38H,11-14,17-20H2.
What are the key properties of 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 574.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 75112034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).