(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol

C23H21ClF4N2O — CID 58920354

IUPAC(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
SMILESC[C@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C23H21ClF4N2O/c1-15(31)13-30-22(12-16-5-3-2-4-6-16,21-8-7-19(24)14-29-21)17-9-18(23(26,27)28)11-20(25)10-17/h2-11,14-15,30-31H,12-13H2,1H3/t15-,22-/m0/s1
InChIKeyMFODWZAYFJIDRF-NYHFZMIOSA-N
MW452.88 g/mol
LogP5.35
Rot. Bonds7

About (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol

(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol (PubChem CID 58920354) has the molecular formula C23H21ClF4N2O and a molecular weight of 452.88 g/mol. Its IUPAC name is (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
PubChem CID58920354
Molecular FormulaC23H21ClF4N2O
Molecular Weight452.88 g/mol
Exact Mass452.13
IUPAC Name(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
SMILESC[C@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C23H21ClF4N2O/c1-15(31)13-30-22(12-16-5-3-2-4-6-16,21-8-7-19(24)14-29-21)17-9-18(23(26,27)28)11-20(25)10-17/h2-11,14-15,30-31H,12-13H2,1H3/t15-,22-/m0/s1
InChIKeyMFODWZAYFJIDRF-NYHFZMIOSA-N
XLogP5.35
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.88
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol (CID 58920354) is (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol is C[C@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol?
The InChIKey is MFODWZAYFJIDRF-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H21ClF4N2O/c1-15(31)13-30-22(12-16-5-3-2-4-6-16,21-8-7-19(24)14-29-21)17-9-18(23(26,27)28)11-20(25)10-17/h2-11,14-15,30-31H,12-13H2,1H3/t15-,22-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol?
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol has a molecular weight of 452.88 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 58920354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).