1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C23H24Cl2F2N4O2 — CID 71593592

IUPAC1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H24Cl2F2N4O2/c24-20-4-1-16(9-21(20)25)11-33-18-5-7-30(8-6-18)12-23(32,13-31-15-28-14-29-31)19-3-2-17(26)10-22(19)27/h1-4,9-10,14-15,18,32H,5-8,11-13H2
InChIKeyCSBIVVNWYSWWJM-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.43
Rot. Bonds8

About 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71593592) has the molecular formula C23H24Cl2F2N4O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID71593592
Molecular FormulaC23H24Cl2F2N4O2
Molecular Weight497.37 g/mol
Exact Mass496.12
IUPAC Name1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H24Cl2F2N4O2/c24-20-4-1-16(9-21(20)25)11-33-18-5-7-30(8-6-18)12-23(32,13-31-15-28-14-29-31)19-3-2-17(26)10-22(19)27/h1-4,9-10,14-15,18,32H,5-8,11-13H2
InChIKeyCSBIVVNWYSWWJM-UHFFFAOYSA-N
XLogP4.43
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71593592) is 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CSBIVVNWYSWWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F2N4O2/c24-20-4-1-16(9-21(20)25)11-33-18-5-7-30(8-6-18)12-23(32,13-31-15-28-14-29-31)19-3-2-17(26)10-22(19)27/h1-4,9-10,14-15,18,32H,5-8,11-13H2.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 497.37 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71593592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).