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

C29H25ClF4N2O2 — CID 58920707

IUPAC1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol
SMILESOC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)COc1ccccc1
InChIInChI=1S/C29H25ClF4N2O2/c30-23-11-12-27(35-17-23)28(16-20-7-3-1-4-8-20,21-13-22(29(32,33)34)15-24(31)14-21)36-18-25(37)19-38-26-9-5-2-6-10-26/h1-15,17,25,36-37H,16,18-19H2/t25?,28-/m0/s1
InChIKeyFYONBKNDMBDERJ-NMXAJACMSA-N
MW544.98 g/mol
LogP6.41
Rot. Bonds10

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

1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol (PubChem CID 58920707) has the molecular formula C29H25ClF4N2O2 and a molecular weight of 544.98 g/mol. Its IUPAC name is 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol
PubChem CID58920707
Molecular FormulaC29H25ClF4N2O2
Molecular Weight544.98 g/mol
Exact Mass544.15
IUPAC Name1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol
SMILESOC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)COc1ccccc1
InChIInChI=1S/C29H25ClF4N2O2/c30-23-11-12-27(35-17-23)28(16-20-7-3-1-4-8-20,21-13-22(29(32,33)34)15-24(31)14-21)36-18-25(37)19-38-26-9-5-2-6-10-26/h1-15,17,25,36-37H,16,18-19H2/t25?,28-/m0/s1
InChIKeyFYONBKNDMBDERJ-NMXAJACMSA-N
XLogP6.41
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.98
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol (CID 58920707) is 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol is OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)COc1ccccc1.
What is the InChIKey of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is FYONBKNDMBDERJ-NMXAJACMSA-N. The full InChI is InChI=1S/C29H25ClF4N2O2/c30-23-11-12-27(35-17-23)28(16-20-7-3-1-4-8-20,21-13-22(29(32,33)34)15-24(31)14-21)36-18-25(37)19-38-26-9-5-2-6-10-26/h1-15,17,25,36-37H,16,18-19H2/t25?,28-/m0/s1.
What are the key properties of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 544.98 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 58920707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).