5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol

C27H37F3N2O2 — CID 162578690

IUPAC5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol
SMILESCC(C)C(O)Nc1cccc(C2CCN(CCCCC(O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C27H37F3N2O2/c1-19(2)26(34)31-24-7-5-6-22(18-24)20-13-16-32(17-14-20)15-4-3-8-25(33)21-9-11-23(12-10-21)27(28,29)30/h5-7,9-12,18-20,25-26,31,33-34H,3-4,8,13-17H2,1-2H3
InChIKeyDSECPJRUEMBOFB-UHFFFAOYSA-N
MW478.60 g/mol
LogP6.18
Rot. Bonds10

About 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol

5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol (PubChem CID 162578690) has the molecular formula C27H37F3N2O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol
PubChem CID162578690
Molecular FormulaC27H37F3N2O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol
SMILESCC(C)C(O)Nc1cccc(C2CCN(CCCCC(O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C27H37F3N2O2/c1-19(2)26(34)31-24-7-5-6-22(18-24)20-13-16-32(17-14-20)15-4-3-8-25(33)21-9-11-23(12-10-21)27(28,29)30/h5-7,9-12,18-20,25-26,31,33-34H,3-4,8,13-17H2,1-2H3
InChIKeyDSECPJRUEMBOFB-UHFFFAOYSA-N
XLogP6.18
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol?
The IUPAC name of 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol (CID 162578690) is 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol.
What is the SMILES notation for 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol?
The canonical SMILES for 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol is CC(C)C(O)Nc1cccc(C2CCN(CCCCC(O)c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol?
The InChIKey is DSECPJRUEMBOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O2/c1-19(2)26(34)31-24-7-5-6-22(18-24)20-13-16-32(17-14-20)15-4-3-8-25(33)21-9-11-23(12-10-21)27(28,29)30/h5-7,9-12,18-20,25-26,31,33-34H,3-4,8,13-17H2,1-2H3.
What are the key properties of 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol?
5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol has a molecular weight of 478.60 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(1-hydroxy-2-methylpropyl)amino]phenyl]piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pentan-1-ol is sourced from PubChem (CID 162578690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).