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

C29H36Cl2F2N2OS — CID 158257868

IUPAC1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIInChI=1S/C29H34F2N2OS.2ClH/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;2*1H
InChIKeyOJWCKAQHNWQAHF-UHFFFAOYSA-N
MW569.59 g/mol
LogP6.29
Rot. Bonds11

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

1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride (PubChem CID 158257868) has the molecular formula C29H36Cl2F2N2OS and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride
PubChem CID158257868
Molecular FormulaC29H36Cl2F2N2OS
Molecular Weight569.59 g/mol
Exact Mass568.19
IUPAC Name1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIInChI=1S/C29H34F2N2OS.2ClH/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;2*1H
InChIKeyOJWCKAQHNWQAHF-UHFFFAOYSA-N
XLogP6.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride
CID 160788969
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590703
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 142590713
1-[(1-methylpiperidin-4-yl)amino]-3-phenylpropan-2-ol
CID 111755497
1-[(1-benzylpiperidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110885328
1-(2-benzhydrylsulfanylethyl)-4-(3-phenylpropyl)piperazine
CID 90389497
2-[(1-benzylpiperidin-4-yl)amino]-1-(2,6-difluorophenyl)ethanol
CID 110896900
2-[(1-benzylpiperidin-4-yl)amino]-1-cyclopropylethanol
CID 63294565
1-phenyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethanol
CID 110901793
2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-1-ol
CID 65034212
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 6938115
1-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 56930892

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;dihydrochloride?
The IUPAC name of 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride (CID 158257868) is 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is OJWCKAQHNWQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2OS.2ClH/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;2*1H.
What are the key properties of 1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride?
1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride has a molecular weight of 569.59 g/mol, XLogP of 6.29, 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;dihydrochloride is sourced from PubChem (CID 158257868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).