(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide

C27H22ClF8N3O2 — CID 58920716

IUPAC(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H22ClF8N3O2/c28-18-8-9-21(37-15-18)25(14-16-5-2-1-3-6-16,38-24(40)39-10-4-7-22(39)26(32,33)34)17-11-19(29)13-20(12-17)41-27(35,36)23(30)31/h1-3,5-6,8-9,11-13,15,22-23H,4,7,10,14H2,(H,38,40)/t22-,25+/m1/s1
InChIKeyZDLIMRSYHBJXIT-RDGATRHJSA-N
MW607.93 g/mol
LogP7.33
Rot. Bonds8

About (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide

(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 58920716) has the molecular formula C27H22ClF8N3O2 and a molecular weight of 607.93 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID58920716
Molecular FormulaC27H22ClF8N3O2
Molecular Weight607.93 g/mol
Exact Mass607.13
IUPAC Name(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H22ClF8N3O2/c28-18-8-9-21(37-15-18)25(14-16-5-2-1-3-6-16,38-24(40)39-10-4-7-22(39)26(32,33)34)17-11-19(29)13-20(12-17)41-27(35,36)23(30)31/h1-3,5-6,8-9,11-13,15,22-23H,4,7,10,14H2,(H,38,40)/t22-,25+/m1/s1
InChIKeyZDLIMRSYHBJXIT-RDGATRHJSA-N
XLogP7.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 58920716) is (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZDLIMRSYHBJXIT-RDGATRHJSA-N. The full InChI is InChI=1S/C27H22ClF8N3O2/c28-18-8-9-21(37-15-18)25(14-16-5-2-1-3-6-16,38-24(40)39-10-4-7-22(39)26(32,33)34)17-11-19(29)13-20(12-17)41-27(35,36)23(30)31/h1-3,5-6,8-9,11-13,15,22-23H,4,7,10,14H2,(H,38,40)/t22-,25+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide?
(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 607.93 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58920716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).