(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide

C27H24ClF5N2O3 — CID 58920987

IUPAC(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide
SMILESC=C(C)O[C@@H](C)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF5N2O3/c1-16(2)37-17(3)24(36)35-26(14-18-7-5-4-6-8-18,23-10-9-20(28)15-34-23)19-11-21(29)13-22(12-19)38-27(32,33)25(30)31/h4-13,15,17,25H,1,14H2,2-3H3,(H,35,36)/t17-,26-/m0/s1
InChIKeyHTPORUZIRMJPIF-QLXKLKPCSA-N
MW554.94 g/mol
LogP6.65
Rot. Bonds11

About (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide (PubChem CID 58920987) has the molecular formula C27H24ClF5N2O3 and a molecular weight of 554.94 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide
PubChem CID58920987
Molecular FormulaC27H24ClF5N2O3
Molecular Weight554.94 g/mol
Exact Mass554.14
IUPAC Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide
SMILESC=C(C)O[C@@H](C)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF5N2O3/c1-16(2)37-17(3)24(36)35-26(14-18-7-5-4-6-8-18,23-10-9-20(28)15-34-23)19-11-21(29)13-22(12-19)38-27(32,33)25(30)31/h4-13,15,17,25H,1,14H2,2-3H3,(H,35,36)/t17-,26-/m0/s1
InChIKeyHTPORUZIRMJPIF-QLXKLKPCSA-N
XLogP6.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide (CID 58920987) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide is C=C(C)O[C@@H](C)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide?
The InChIKey is HTPORUZIRMJPIF-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H24ClF5N2O3/c1-16(2)37-17(3)24(36)35-26(14-18-7-5-4-6-8-18,23-10-9-20(28)15-34-23)19-11-21(29)13-22(12-19)38-27(32,33)25(30)31/h4-13,15,17,25H,1,14H2,2-3H3,(H,35,36)/t17-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide?
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide has a molecular weight of 554.94 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide is sourced from PubChem (CID 58920987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).