1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane

C21H30ClF3N2OS — CID 172614846

IUPAC1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane
SMILESCC.CC.CCN(Sc1cnc(OC)cc1C)C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H18ClF3N2OS.2C2H6/c1-4-23(25-14-10-22-15(24-3)9-11(14)2)16(17(19,20)21)12-5-7-13(18)8-6-12;2*1-2/h5-10,16H,4H2,1-3H3;2*1-2H3
InChIKeyNZEJJJDHNYCQKF-UHFFFAOYSA-N
MW451.00 g/mol
LogP7.74
Rot. Bonds6

About 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane

1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane (PubChem CID 172614846) has the molecular formula C21H30ClF3N2OS and a molecular weight of 451.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane
PubChem CID172614846
Molecular FormulaC21H30ClF3N2OS
Molecular Weight451.00 g/mol
Exact Mass450.17
IUPAC Name1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane
SMILESCC.CC.CCN(Sc1cnc(OC)cc1C)C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H18ClF3N2OS.2C2H6/c1-4-23(25-14-10-22-15(24-3)9-11(14)2)16(17(19,20)21)12-5-7-13(18)8-6-12;2*1-2/h5-10,16H,4H2,1-3H3;2*1-2H3
InChIKeyNZEJJJDHNYCQKF-UHFFFAOYSA-N
XLogP7.74
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane?
The IUPAC name of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane (CID 172614846) is 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane.
What is the SMILES notation for 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane?
The canonical SMILES for 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane is CC.CC.CCN(Sc1cnc(OC)cc1C)C(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane?
The InChIKey is NZEJJJDHNYCQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2OS.2C2H6/c1-4-23(25-14-10-22-15(24-3)9-11(14)2)16(17(19,20)21)12-5-7-13(18)8-6-12;2*1-2/h5-10,16H,4H2,1-3H3;2*1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane?
1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane has a molecular weight of 451.00 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane is sourced from PubChem (CID 172614846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).