2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

C24H21ClF4N2O3 — CID 58920721

IUPAC2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
SMILESCOCCOC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF4N2O3/c1-33-9-10-34-22(32)31-23(14-16-5-3-2-4-6-16,21-8-7-19(25)15-30-21)17-11-18(24(27,28)29)13-20(26)12-17/h2-8,11-13,15H,9-10,14H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyFBXUQXKAQXQFMD-QHCPKHFHSA-N
MW496.89 g/mol
LogP5.75
Rot. Bonds8

About 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (PubChem CID 58920721) has the molecular formula C24H21ClF4N2O3 and a molecular weight of 496.89 g/mol. Its IUPAC name is 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
PubChem CID58920721
Molecular FormulaC24H21ClF4N2O3
Molecular Weight496.89 g/mol
Exact Mass496.12
IUPAC Name2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
SMILESCOCCOC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF4N2O3/c1-33-9-10-34-22(32)31-23(14-16-5-3-2-4-6-16,21-8-7-19(25)15-30-21)17-11-18(24(27,28)29)13-20(26)12-17/h2-8,11-13,15H,9-10,14H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyFBXUQXKAQXQFMD-QHCPKHFHSA-N
XLogP5.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (CID 58920721) is 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is COCCOC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The InChIKey is FBXUQXKAQXQFMD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF4N2O3/c1-33-9-10-34-22(32)31-23(14-16-5-3-2-4-6-16,21-8-7-19(25)15-30-21)17-11-18(24(27,28)29)13-20(26)12-17/h2-8,11-13,15H,9-10,14H2,1H3,(H,31,32)/t23-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate has a molecular weight of 496.89 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 58920721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).