1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol

C29H34F2N2OS — CID 142590755

IUPAC1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
SMILESOC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIInChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)35-19-18-33-16-14-27(15-17-33)32-21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2
InChIKeyGHMRSCYBFHYOPJ-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.45
Rot. Bonds11

About 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol

1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol (PubChem CID 142590755) has the molecular formula C29H34F2N2OS and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
PubChem CID142590755
Molecular FormulaC29H34F2N2OS
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
SMILESOC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIInChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)35-19-18-33-16-14-27(15-17-33)32-21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2
InChIKeyGHMRSCYBFHYOPJ-UHFFFAOYSA-N
XLogP5.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol?
The IUPAC name of 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol (CID 142590755) is 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol is OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1.
What is the InChIKey of 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol?
The InChIKey is GHMRSCYBFHYOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)35-19-18-33-16-14-27(15-17-33)32-21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2.
What are the key properties of 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol?
1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol has a molecular weight of 496.67 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 142590755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).