2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

C22H27F3N2O3S — CID 44608691

IUPAC2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESC[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N2O3S/c1-16(11-14-30-19-4-6-20(7-5-19)31(2,28)29)17-9-12-27(13-10-17)21-8-3-18(15-26-21)22(23,24)25/h3-8,15-17H,9-14H2,1-2H3/t16-/m1/s1
InChIKeyIFCPBUCFEBTSMB-MRXNPFEDSA-N
MW456.53 g/mol
LogP4.83
Rot. Bonds7

About 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 44608691) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID44608691
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESC[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N2O3S/c1-16(11-14-30-19-4-6-20(7-5-19)31(2,28)29)17-9-12-27(13-10-17)21-8-3-18(15-26-21)22(23,24)25/h3-8,15-17H,9-14H2,1-2H3/t16-/m1/s1
InChIKeyIFCPBUCFEBTSMB-MRXNPFEDSA-N
XLogP4.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 44608691) is 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is C[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is IFCPBUCFEBTSMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-16(11-14-30-19-4-6-20(7-5-19)31(2,28)29)17-9-12-27(13-10-17)21-8-3-18(15-26-21)22(23,24)25/h3-8,15-17H,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 456.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 44608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).