(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

C31H22ClF7N2O4 — CID 58919932

IUPAC(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H22ClF7N2O4/c1-43-28(30(35,36)37,20-10-6-3-7-11-20)26(42)41-27(17-19-8-4-2-5-9-19,25-15-13-22(32)18-40-25)21-12-14-24-23(16-21)29(33,34)45-31(38,39)44-24/h2-16,18H,17H2,1H3,(H,41,42)/t27-,28-/m0/s1
InChIKeyZKTPDRNGNRQDTC-NSOVKSMOSA-N
MW654.97 g/mol
LogP7.45
Rot. Bonds8

About (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 58919932) has the molecular formula C31H22ClF7N2O4 and a molecular weight of 654.97 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
PubChem CID58919932
Molecular FormulaC31H22ClF7N2O4
Molecular Weight654.97 g/mol
Exact Mass654.12
IUPAC Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H22ClF7N2O4/c1-43-28(30(35,36)37,20-10-6-3-7-11-20)26(42)41-27(17-19-8-4-2-5-9-19,25-15-13-22(32)18-40-25)21-12-14-24-23(16-21)29(33,34)45-31(38,39)44-24/h2-16,18H,17H2,1H3,(H,41,42)/t27-,28-/m0/s1
InChIKeyZKTPDRNGNRQDTC-NSOVKSMOSA-N
XLogP7.45
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.97
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)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-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 58919932) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@](C(=O)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The InChIKey is ZKTPDRNGNRQDTC-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H22ClF7N2O4/c1-43-28(30(35,36)37,20-10-6-3-7-11-20)26(42)41-27(17-19-8-4-2-5-9-19,25-15-13-22(32)18-40-25)21-12-14-24-23(16-21)29(33,34)45-31(38,39)44-24/h2-16,18H,17H2,1H3,(H,41,42)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 654.97 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 58919932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).