(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

C31H23ClF8N2O3 — CID 58921350

IUPAC(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H23ClF8N2O3/c1-44-29(31(38,39)40,20-10-6-3-7-11-20)27(43)42-28(17-19-8-4-2-5-9-19,25-13-12-22(32)18-41-25)21-14-23(33)16-24(15-21)45-30(36,37)26(34)35/h2-16,18,26H,17H2,1H3,(H,42,43)/t28-,29+/m1/s1
InChIKeyLAQNBRIUSIRGMV-WDYNHAJCSA-N
MW658.97 g/mol
LogP7.82
Rot. Bonds11

About (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 58921350) has the molecular formula C31H23ClF8N2O3 and a molecular weight of 658.97 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
PubChem CID58921350
Molecular FormulaC31H23ClF8N2O3
Molecular Weight658.97 g/mol
Exact Mass658.13
IUPAC Name(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H23ClF8N2O3/c1-44-29(31(38,39)40,20-10-6-3-7-11-20)27(43)42-28(17-19-8-4-2-5-9-19,25-13-12-22(32)18-41-25)21-14-23(33)16-24(15-21)45-30(36,37)26(34)35/h2-16,18,26H,17H2,1H3,(H,42,43)/t28-,29+/m1/s1
InChIKeyLAQNBRIUSIRGMV-WDYNHAJCSA-N
XLogP7.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 58921350) is (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@](C(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The InChIKey is LAQNBRIUSIRGMV-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H23ClF8N2O3/c1-44-29(31(38,39)40,20-10-6-3-7-11-20)27(43)42-28(17-19-8-4-2-5-9-19,25-13-12-22(32)18-41-25)21-14-23(33)16-24(15-21)45-30(36,37)26(34)35/h2-16,18,26H,17H2,1H3,(H,42,43)/t28-,29+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 658.97 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 58921350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).