formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine

C24H23F3N2O2S — CID 142106417

IUPACformaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine
SMILESC=O.COc1ccccc1Sc1ccc(-c2ccnc(N3CCCC3)c2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N2OS.CH2O/c1-29-19-6-2-3-7-21(19)30-20-9-8-16(14-18(20)23(24,25)26)17-10-11-27-22(15-17)28-12-4-5-13-28;1-2/h2-3,6-11,14-15H,4-5,12-13H2,1H3;1H2
InChIKeyFXQJPZTUBIIAOA-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.34
Rot. Bonds5

About formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine

formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine (PubChem CID 142106417) has the molecular formula C24H23F3N2O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine.

Molecular Properties

Compound Nameformaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine
PubChem CID142106417
Molecular FormulaC24H23F3N2O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Nameformaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine
SMILESC=O.COc1ccccc1Sc1ccc(-c2ccnc(N3CCCC3)c2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N2OS.CH2O/c1-29-19-6-2-3-7-21(19)30-20-9-8-16(14-18(20)23(24,25)26)17-10-11-27-22(15-17)28-12-4-5-13-28;1-2/h2-3,6-11,14-15H,4-5,12-13H2,1H3;1H2
InChIKeyFXQJPZTUBIIAOA-UHFFFAOYSA-N
XLogP6.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
CID 11179874
4-(2-methoxyphenyl)-2-(2-piperidin-1-yl-4-pyridinyl)-1,3-thiazole
CID 103597457
propan-2-yl N-[1-[4-[4-propan-2-ylsulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 142135968
4-[4-(2-methoxyphenyl)-2-pyridinyl]morpholine
CID 134375667
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyrrolidin-1-ylpyridine
CID 166275105
[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 10184743
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317242
4-(2-piperazin-1-yl-4-pyridinyl)-8-(trifluoromethyl)quinoline;tetrahydrochloride
CID 171686354
4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde
CID 10870668
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080
1-tert-butyl-2-methoxybenzene;4-(4-tert-butyl-2-pyridinyl)morpholine
CID 165066762
4-(2-methoxyphenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80883602

Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine?
The IUPAC name of formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine (CID 142106417) is formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine.
What is the SMILES notation for formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine?
The canonical SMILES for formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine is C=O.COc1ccccc1Sc1ccc(-c2ccnc(N3CCCC3)c2)cc1C(F)(F)F.
What is the InChIKey of formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine?
The InChIKey is FXQJPZTUBIIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS.CH2O/c1-29-19-6-2-3-7-21(19)30-20-9-8-16(14-18(20)23(24,25)26)17-10-11-27-22(15-17)28-12-4-5-13-28;1-2/h2-3,6-11,14-15H,4-5,12-13H2,1H3;1H2.
What are the key properties of formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine?
formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine has a molecular weight of 460.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine is sourced from PubChem (CID 142106417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).