(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane

C36H39F6N3OS — CID 159091652

IUPAC(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane
SMILESO[C@H](CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.S
InChIInChI=1S/C36H37F6N3O.H2S/c37-35(38,39)29-17-15-26(16-18-29)31-20-19-30(34(43-31)36(40,41)42)32(46)14-8-3-9-21-44-22-24-45(25-23-44)33(27-10-4-1-5-11-27)28-12-6-2-7-13-28;/h1-2,4-7,10-13,15-20,32-33,46H,3,8-9,14,21-25H2;1H2/t32-;/m1./s1
InChIKeyKCDIABHMIJBUEW-RYWNGCACSA-N
MW675.78 g/mol
LogP8.90
Rot. Bonds11

About (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane

(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane (PubChem CID 159091652) has the molecular formula C36H39F6N3OS and a molecular weight of 675.78 g/mol. Its IUPAC name is (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane.

Molecular Properties

Compound Name(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane
PubChem CID159091652
Molecular FormulaC36H39F6N3OS
Molecular Weight675.78 g/mol
Exact Mass675.27
IUPAC Name(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane
SMILESO[C@H](CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.S
InChIInChI=1S/C36H37F6N3O.H2S/c37-35(38,39)29-17-15-26(16-18-29)31-20-19-30(34(43-31)36(40,41)42)32(46)14-8-3-9-21-44-22-24-45(25-23-44)33(27-10-4-1-5-11-27)28-12-6-2-7-13-28;/h1-2,4-7,10-13,15-20,32-33,46H,3,8-9,14,21-25H2;1H2/t32-;/m1./s1
InChIKeyKCDIABHMIJBUEW-RYWNGCACSA-N
XLogP8.90
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
CID 155092132
(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol
CID 76965746
5-(4-methylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pentan-1-ol
CID 142203549
1-benzhydryl-4-octylpiperazine
CID 12006583
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
CID 2328997
6-(4-benzhydrylpiperazin-1-yl)-N-hydroxyhexanamide;formamide
CID 145193842
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25205776

Frequently Asked Questions

What is the IUPAC name of (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane?
The IUPAC name of (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane (CID 159091652) is (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane.
What is the SMILES notation for (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane?
The canonical SMILES for (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane is O[C@H](CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.S.
What is the InChIKey of (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane?
The InChIKey is KCDIABHMIJBUEW-RYWNGCACSA-N. The full InChI is InChI=1S/C36H37F6N3O.H2S/c37-35(38,39)29-17-15-26(16-18-29)31-20-19-30(34(43-31)36(40,41)42)32(46)14-8-3-9-21-44-22-24-45(25-23-44)33(27-10-4-1-5-11-27)28-12-6-2-7-13-28;/h1-2,4-7,10-13,15-20,32-33,46H,3,8-9,14,21-25H2;1H2/t32-;/m1./s1.
What are the key properties of (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane?
(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane has a molecular weight of 675.78 g/mol, XLogP of 8.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane is sourced from PubChem (CID 159091652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).