(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

C35H36F6N4O — CID 155092132

IUPAC(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
SMILESOC[C@H](NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C35H36F6N4O/c36-34(37,38)28-14-12-25(13-15-28)30-17-16-29(33(43-30)35(39,40)41)31(24-46)42-18-7-19-44-20-22-45(23-21-44)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-17,31-32,42,46H,7,18-24H2/t31-/m0/s1
InChIKeyKZQUSUHQXNZNDQ-HKBQPEDESA-N
MW642.69 g/mol
LogP7.21
Rot. Bonds11

About (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (PubChem CID 155092132) has the molecular formula C35H36F6N4O and a molecular weight of 642.69 g/mol. Its IUPAC name is (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
PubChem CID155092132
Molecular FormulaC35H36F6N4O
Molecular Weight642.69 g/mol
Exact Mass642.28
IUPAC Name(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
SMILESOC[C@H](NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C35H36F6N4O/c36-34(37,38)28-14-12-25(13-15-28)30-17-16-29(33(43-30)35(39,40)41)31(24-46)42-18-7-19-44-20-22-45(23-21-44)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-17,31-32,42,46H,7,18-24H2/t31-/m0/s1
InChIKeyKZQUSUHQXNZNDQ-HKBQPEDESA-N
XLogP7.21
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The IUPAC name of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (CID 155092132) is (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.
What is the SMILES notation for (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The canonical SMILES for (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is OC[C@H](NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The InChIKey is KZQUSUHQXNZNDQ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H36F6N4O/c36-34(37,38)28-14-12-25(13-15-28)30-17-16-29(33(43-30)35(39,40)41)31(24-46)42-18-7-19-44-20-22-45(23-21-44)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-17,31-32,42,46H,7,18-24H2/t31-/m0/s1.
What are the key properties of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol has a molecular weight of 642.69 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 155092132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).