(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol

C34H36F6N2O2 — CID 158768244

IUPAC(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol
SMILESCCCCC(O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCC[C@H](O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/2C17H18F3NO/c2*1-2-3-7-16(22)15-6-4-5-14(21-15)12-8-10-13(11-9-12)17(18,19)20/h2*4-6,8-11,16,22H,2-3,7H2,1H3/t16-;/m0./s1
InChIKeyIPNNHEVJHBRTKQ-NTISSMGPSA-N
MW618.66 g/mol
LogP9.98
Rot. Bonds10

About (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol

(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol (PubChem CID 158768244) has the molecular formula C34H36F6N2O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol
PubChem CID158768244
Molecular FormulaC34H36F6N2O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC Name(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol
SMILESCCCCC(O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCC[C@H](O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/2C17H18F3NO/c2*1-2-3-7-16(22)15-6-4-5-14(21-15)12-8-10-13(11-9-12)17(18,19)20/h2*4-6,8-11,16,22H,2-3,7H2,1H3/t16-;/m0./s1
InChIKeyIPNNHEVJHBRTKQ-NTISSMGPSA-N
XLogP9.98
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol?
The IUPAC name of (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol (CID 158768244) is (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol.
What is the SMILES notation for (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol?
The canonical SMILES for (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol is CCCCC(O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCC[C@H](O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol?
The InChIKey is IPNNHEVJHBRTKQ-NTISSMGPSA-N. The full InChI is InChI=1S/2C17H18F3NO/c2*1-2-3-7-16(22)15-6-4-5-14(21-15)12-8-10-13(11-9-12)17(18,19)20/h2*4-6,8-11,16,22H,2-3,7H2,1H3/t16-;/m0./s1.
What are the key properties of (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol?
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol has a molecular weight of 618.66 g/mol, XLogP of 9.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentan-1-ol is sourced from PubChem (CID 158768244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).