6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline

C27H25F3N2 — CID 173124716

IUPAC6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline
SMILESC=C(C)C#C[C@H](c1ccc2ncccc2c1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2/c1-19(2)8-15-26(22-11-14-24-21(18-22)6-5-16-31-24)32-17-4-3-7-25(32)20-9-12-23(13-10-20)27(28,29)30/h5-6,9-14,16,18,25-26H,1,3-4,7,17H2,2H3/t25-,26+/m0/s1
InChIKeyKPBIMPRIYQKTLA-IZZNHLLZSA-N
MW434.51 g/mol
LogP7.10
Rot. Bonds3

About 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline

6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline (PubChem CID 173124716) has the molecular formula C27H25F3N2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline.

Molecular Properties

Compound Name6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline
PubChem CID173124716
Molecular FormulaC27H25F3N2
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline
SMILESC=C(C)C#C[C@H](c1ccc2ncccc2c1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2/c1-19(2)8-15-26(22-11-14-24-21(18-22)6-5-16-31-24)32-17-4-3-7-25(32)20-9-12-23(13-10-20)27(28,29)30/h5-6,9-14,16,18,25-26H,1,3-4,7,17H2,2H3/t25-,26+/m0/s1
InChIKeyKPBIMPRIYQKTLA-IZZNHLLZSA-N
XLogP7.10
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline?
The IUPAC name of 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline (CID 173124716) is 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline.
What is the SMILES notation for 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline?
The canonical SMILES for 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline is C=C(C)C#C[C@H](c1ccc2ncccc2c1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline?
The InChIKey is KPBIMPRIYQKTLA-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H25F3N2/c1-19(2)8-15-26(22-11-14-24-21(18-22)6-5-16-31-24)32-17-4-3-7-25(32)20-9-12-23(13-10-20)27(28,29)30/h5-6,9-14,16,18,25-26H,1,3-4,7,17H2,2H3/t25-,26+/m0/s1.
What are the key properties of 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline?
6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline has a molecular weight of 434.51 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline is sourced from PubChem (CID 173124716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).