4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine

C25H29F5N2O3S — CID 51348652

IUPAC4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c(F)c2)CC1
InChIInChI=1S/C25H29F5N2O3S/c1-36(33,34)32-11-5-18(6-12-32)19-14-22(26)24(23(27)15-19)35-21-7-9-31(10-8-21)16-17-3-2-4-20(13-17)25(28,29)30/h2-4,13-15,18,21H,5-12,16H2,1H3
InChIKeySOQHVOHGNJCARW-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.17
Rot. Bonds6

About 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine

4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine (PubChem CID 51348652) has the molecular formula C25H29F5N2O3S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine
PubChem CID51348652
Molecular FormulaC25H29F5N2O3S
Molecular Weight532.58 g/mol
Exact Mass532.18
IUPAC Name4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c(F)c2)CC1
InChIInChI=1S/C25H29F5N2O3S/c1-36(33,34)32-11-5-18(6-12-32)19-14-22(26)24(23(27)15-19)35-21-7-9-31(10-8-21)16-17-3-2-4-20(13-17)25(28,29)30/h2-4,13-15,18,21H,5-12,16H2,1H3
InChIKeySOQHVOHGNJCARW-UHFFFAOYSA-N
XLogP5.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine with MolForge

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Related Compounds

5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 51348509
4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine
CID 67116086
3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51349074
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121117975
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine (CID 51348652) is 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c(F)c2)CC1.
What is the InChIKey of 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine?
The InChIKey is SOQHVOHGNJCARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N2O3S/c1-36(33,34)32-11-5-18(6-12-32)19-14-22(26)24(23(27)15-19)35-21-7-9-31(10-8-21)16-17-3-2-4-20(13-17)25(28,29)30/h2-4,13-15,18,21H,5-12,16H2,1H3.
What are the key properties of 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine?
4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine has a molecular weight of 532.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 51348652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).