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

C31H24ClF7N2O3 — CID 58921097

IUPAC(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H24ClF7N2O3/c1-43-29(31(37,38)39,21-11-6-3-7-12-21)27(42)41-28(18-20-9-4-2-5-10-20,25-16-15-23(32)19-40-25)22-13-8-14-24(17-22)44-30(35,36)26(33)34/h2-17,19,26H,18H2,1H3,(H,41,42)/t28-,29+/m1/s1
InChIKeyWZXVDHTZDOSCAW-WDYNHAJCSA-N
MW640.98 g/mol
LogP7.68
Rot. Bonds11

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

(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 58921097) has the molecular formula C31H24ClF7N2O3 and a molecular weight of 640.98 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
PubChem CID58921097
Molecular FormulaC31H24ClF7N2O3
Molecular Weight640.98 g/mol
Exact Mass640.14
IUPAC Name(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H24ClF7N2O3/c1-43-29(31(37,38)39,21-11-6-3-7-12-21)27(42)41-28(18-20-9-4-2-5-10-20,25-16-15-23(32)19-40-25)22-13-8-14-24(17-22)44-30(35,36)26(33)34/h2-17,19,26H,18H2,1H3,(H,41,42)/t28-,29+/m1/s1
InChIKeyWZXVDHTZDOSCAW-WDYNHAJCSA-N
XLogP7.68
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.98
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 58921097) is (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@](C(=O)N[C@](Cc1ccccc1)(c1cccc(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)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The InChIKey is WZXVDHTZDOSCAW-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H24ClF7N2O3/c1-43-29(31(37,38)39,21-11-6-3-7-12-21)27(42)41-28(18-20-9-4-2-5-10-20,25-16-15-23(32)19-40-25)22-13-8-14-24(17-22)44-30(35,36)26(33)34/h2-17,19,26H,18H2,1H3,(H,41,42)/t28-,29+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 640.98 g/mol, XLogP of 7.68, 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)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 58921097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).