(2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol

C24H21F7N2O2 — CID 58921716

IUPAC(2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol
SMILESCOc1cccc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H21F7N2O2/c1-35-21-9-5-8-19(33-21)22(13-15-6-3-2-4-7-15,32-14-20(34)24(29,30)31)16-10-17(23(26,27)28)12-18(25)11-16/h2-12,20,32,34H,13-14H2,1H3/t20-,22+/m1/s1
InChIKeyYLOHFCTYJGJPCV-IRLDBZIGSA-N
MW502.43 g/mol
LogP5.25
Rot. Bonds8

About (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol (PubChem CID 58921716) has the molecular formula C24H21F7N2O2 and a molecular weight of 502.43 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol
PubChem CID58921716
Molecular FormulaC24H21F7N2O2
Molecular Weight502.43 g/mol
Exact Mass502.15
IUPAC Name(2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol
SMILESCOc1cccc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H21F7N2O2/c1-35-21-9-5-8-19(33-21)22(13-15-6-3-2-4-7-15,32-14-20(34)24(29,30)31)16-10-17(23(26,27)28)12-18(25)11-16/h2-12,20,32,34H,13-14H2,1H3/t20-,22+/m1/s1
InChIKeyYLOHFCTYJGJPCV-IRLDBZIGSA-N
XLogP5.25
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol (CID 58921716) is (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol is COc1cccc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol?
The InChIKey is YLOHFCTYJGJPCV-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H21F7N2O2/c1-35-21-9-5-8-19(33-21)22(13-15-6-3-2-4-7-15,32-14-20(34)24(29,30)31)16-10-17(23(26,27)28)12-18(25)11-16/h2-12,20,32,34H,13-14H2,1H3/t20-,22+/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol has a molecular weight of 502.43 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 58921716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).