1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol

C25H21ClF8N2O2 — CID 58920231

IUPAC1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
SMILESOC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIInChI=1S/C25H21ClF8N2O2/c26-17-6-7-21(35-13-17)23(11-15-4-2-1-3-5-15,36-14-19(37)12-24(30,31)32)16-8-18(27)10-20(9-16)38-25(33,34)22(28)29/h1-10,13,19,22,36-37H,11-12,14H2/t19?,23-/m0/s1
InChIKeyXBROGAQWWPPLOD-BVHINDKJSA-N
MW568.89 g/mol
LogP6.50
Rot. Bonds11

About 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol

1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol (PubChem CID 58920231) has the molecular formula C25H21ClF8N2O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
PubChem CID58920231
Molecular FormulaC25H21ClF8N2O2
Molecular Weight568.89 g/mol
Exact Mass568.12
IUPAC Name1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
SMILESOC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIInChI=1S/C25H21ClF8N2O2/c26-17-6-7-21(35-13-17)23(11-15-4-2-1-3-5-15,36-14-19(37)12-24(30,31)32)16-8-18(27)10-20(9-16)38-25(33,34)22(28)29/h1-10,13,19,22,36-37H,11-12,14H2/t19?,23-/m0/s1
InChIKeyXBROGAQWWPPLOD-BVHINDKJSA-N
XLogP6.50
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol (CID 58920231) is 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol is OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F.
What is the InChIKey of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol?
The InChIKey is XBROGAQWWPPLOD-BVHINDKJSA-N. The full InChI is InChI=1S/C25H21ClF8N2O2/c26-17-6-7-21(35-13-17)23(11-15-4-2-1-3-5-15,36-14-19(37)12-24(30,31)32)16-8-18(27)10-20(9-16)38-25(33,34)22(28)29/h1-10,13,19,22,36-37H,11-12,14H2/t19?,23-/m0/s1.
What are the key properties of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol?
1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol has a molecular weight of 568.89 g/mol, XLogP of 6.50, 11 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-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 58920231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).