methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate

C19H16ClF7N2O3 — CID 58921605

IUPACmethyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate
SMILESCOC(=O)C[C@@](NC[C@@H](O)C(F)(F)F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C19H16ClF7N2O3/c1-32-16(31)7-17(14-3-2-12(20)8-28-14,29-9-15(30)19(25,26)27)10-4-11(18(22,23)24)6-13(21)5-10/h2-6,8,15,29-30H,7,9H2,1H3/t15-,17-/m1/s1
InChIKeyYPWAHWJAOGKSAP-NVXWUHKLSA-N
MW488.79 g/mol
LogP4.21
Rot. Bonds7

About methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate

methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate (PubChem CID 58921605) has the molecular formula C19H16ClF7N2O3 and a molecular weight of 488.79 g/mol. Its IUPAC name is methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate
PubChem CID58921605
Molecular FormulaC19H16ClF7N2O3
Molecular Weight488.79 g/mol
Exact Mass488.07
IUPAC Namemethyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate
SMILESCOC(=O)C[C@@](NC[C@@H](O)C(F)(F)F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C19H16ClF7N2O3/c1-32-16(31)7-17(14-3-2-12(20)8-28-14,29-9-15(30)19(25,26)27)10-4-11(18(22,23)24)6-13(21)5-10/h2-6,8,15,29-30H,7,9H2,1H3/t15-,17-/m1/s1
InChIKeyYPWAHWJAOGKSAP-NVXWUHKLSA-N
XLogP4.21
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.79
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate (CID 58921605) is methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate is COC(=O)C[C@@](NC[C@@H](O)C(F)(F)F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate?
The InChIKey is YPWAHWJAOGKSAP-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H16ClF7N2O3/c1-32-16(31)7-17(14-3-2-12(20)8-28-14,29-9-15(30)19(25,26)27)10-4-11(18(22,23)24)6-13(21)5-10/h2-6,8,15,29-30H,7,9H2,1H3/t15-,17-/m1/s1.
What are the key properties of methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate?
methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate has a molecular weight of 488.79 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate is sourced from PubChem (CID 58921605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).