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

C29H31F2N5O — CID 156821600

IUPAC1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCC(Nc2ccc(Cc3ccccc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C29H31F2N5O/c30-24-8-11-27(28(31)17-24)29(37,19-36-21-32-20-33-36)18-35-14-12-26(13-15-35)34-25-9-6-23(7-10-25)16-22-4-2-1-3-5-22/h1-11,17,20-21,26,34,37H,12-16,18-19H2
InChIKeyJHCLUQMYYUTDPF-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.61
Rot. Bonds9

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

1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 156821600) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID156821600
Molecular FormulaC29H31F2N5O
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCC(Nc2ccc(Cc3ccccc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C29H31F2N5O/c30-24-8-11-27(28(31)17-24)29(37,19-36-21-32-20-33-36)18-35-14-12-26(13-15-35)34-25-9-6-23(7-10-25)16-22-4-2-1-3-5-22/h1-11,17,20-21,26,34,37H,12-16,18-19H2
InChIKeyJHCLUQMYYUTDPF-UHFFFAOYSA-N
XLogP4.61
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 156821600) is 1-[4-(4-benzylanilino)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-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCC(Nc2ccc(Cc3ccccc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is JHCLUQMYYUTDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O/c30-24-8-11-27(28(31)17-24)29(37,19-36-21-32-20-33-36)18-35-14-12-26(13-15-35)34-25-9-6-23(7-10-25)16-22-4-2-1-3-5-22/h1-11,17,20-21,26,34,37H,12-16,18-19H2.
What are the key properties of 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 503.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 156821600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).