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

C24H20ClF7N2O — CID 58920291

IUPAC1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
SMILESOC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIInChI=1S/C24H20ClF7N2O/c25-18-6-7-21(33-13-18)22(11-15-4-2-1-3-5-15,34-14-20(35)12-23(27,28)29)16-8-17(24(30,31)32)10-19(26)9-16/h1-10,13,20,34-35H,11-12,14H2/t20?,22-/m0/s1
InChIKeyJNNFZUXNUZEADM-IAXKEJLGSA-N
MW520.88 g/mol
LogP6.28
Rot. Bonds8

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

1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol (PubChem CID 58920291) has the molecular formula C24H20ClF7N2O and a molecular weight of 520.88 g/mol. Its IUPAC name is 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
PubChem CID58920291
Molecular FormulaC24H20ClF7N2O
Molecular Weight520.88 g/mol
Exact Mass520.12
IUPAC Name1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
SMILESOC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIInChI=1S/C24H20ClF7N2O/c25-18-6-7-21(33-13-18)22(11-15-4-2-1-3-5-15,34-14-20(35)12-23(27,28)29)16-8-17(24(30,31)32)10-19(26)9-16/h1-10,13,20,34-35H,11-12,14H2/t20?,22-/m0/s1
InChIKeyJNNFZUXNUZEADM-IAXKEJLGSA-N
XLogP6.28
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.88
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol (CID 58920291) is 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol is OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(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-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol?
The InChIKey is JNNFZUXNUZEADM-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H20ClF7N2O/c25-18-6-7-21(33-13-18)22(11-15-4-2-1-3-5-15,34-14-20(35)12-23(27,28)29)16-8-17(24(30,31)32)10-19(26)9-16/h1-10,13,20,34-35H,11-12,14H2/t20?,22-/m0/s1.
What are the key properties of 1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol?
1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol has a molecular weight of 520.88 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 58920291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).