(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol

C23H22F3NO3 — CID 162542819

IUPAC(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
SMILESC[C@H](Oc1ccc(-c2ccccc2OC(F)(F)F)cc1)[C@H](O)CCc1cccnc1
InChIInChI=1S/C23H22F3NO3/c1-16(21(28)13-8-17-5-4-14-27-15-17)29-19-11-9-18(10-12-19)20-6-2-3-7-22(20)30-23(24,25)26/h2-7,9-12,14-16,21,28H,8,13H2,1H3/t16-,21+/m0/s1
InChIKeySVIFEXLCPJLSBP-HRAATJIYSA-N
MW417.43 g/mol
LogP5.41
Rot. Bonds8

About (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol

(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol (PubChem CID 162542819) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
PubChem CID162542819
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
SMILESC[C@H](Oc1ccc(-c2ccccc2OC(F)(F)F)cc1)[C@H](O)CCc1cccnc1
InChIInChI=1S/C23H22F3NO3/c1-16(21(28)13-8-17-5-4-14-27-15-17)29-19-11-9-18(10-12-19)20-6-2-3-7-22(20)30-23(24,25)26/h2-7,9-12,14-16,21,28H,8,13H2,1H3/t16-,21+/m0/s1
InChIKeySVIFEXLCPJLSBP-HRAATJIYSA-N
XLogP5.41
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol with MolForge

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Related Compounds

(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
CID 20692758
(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 59970499
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
CID 59970472
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
(3R,4S)-4-[4-(2-methoxy-2H-pyrimidin-1-yl)phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 141004420
1-(difluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118812996
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20692776

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol?
The IUPAC name of (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol (CID 162542819) is (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol.
What is the SMILES notation for (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol?
The canonical SMILES for (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol is C[C@H](Oc1ccc(-c2ccccc2OC(F)(F)F)cc1)[C@H](O)CCc1cccnc1.
What is the InChIKey of (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol?
The InChIKey is SVIFEXLCPJLSBP-HRAATJIYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-16(21(28)13-8-17-5-4-14-27-15-17)29-19-11-9-18(10-12-19)20-6-2-3-7-22(20)30-23(24,25)26/h2-7,9-12,14-16,21,28H,8,13H2,1H3/t16-,21+/m0/s1.
What are the key properties of (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol?
(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol has a molecular weight of 417.43 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol is sourced from PubChem (CID 162542819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).