(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone

C22H21F5N2O5S — CID 165122936

IUPAC(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone
SMILESC[C@H](Oc1ncc(S(C)(=O)=O)cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C22H21F5N2O5S/c1-12(22(25,26)27)34-20-17(10-15(11-28-20)35(2,32)33)21(31)29-7-5-13(6-8-29)19(30)16-4-3-14(23)9-18(16)24/h3-4,9-13H,5-8H2,1-2H3/t12-/m0/s1
InChIKeyPSJASLXKZXLVRI-LBPRGKRZSA-N
MW520.48 g/mol
LogP3.83
Rot. Bonds6

About (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone

(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 165122936) has the molecular formula C22H21F5N2O5S and a molecular weight of 520.48 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone
PubChem CID165122936
Molecular FormulaC22H21F5N2O5S
Molecular Weight520.48 g/mol
Exact Mass520.11
IUPAC Name(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone
SMILESC[C@H](Oc1ncc(S(C)(=O)=O)cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C22H21F5N2O5S/c1-12(22(25,26)27)34-20-17(10-15(11-28-20)35(2,32)33)21(31)29-7-5-13(6-8-29)19(30)16-4-3-14(23)9-18(16)24/h3-4,9-13H,5-8H2,1-2H3/t12-/m0/s1
InChIKeyPSJASLXKZXLVRI-LBPRGKRZSA-N
XLogP3.83
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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US11059794, Example 6.18
CID 135331219
US11059794, Example 6.23
CID 135331079
US11059794, Example 6.34
CID 149209576
US10023592, Example 321
CID 118022014
[4-(Benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 2114420
(2,5-Difluorophenyl){1-[(2-methoxypyridin-3-yl)carbonyl]piperidin-3-yl}methanone
CID 16191698
2-({1-[2-(Methylsulfanyl)benzoyl]piperidin-4-YL}oxy)-5-(trifluoromethyl)pyridine
CID 71798741
(4-((4-Fluorophenyl)sulfonyl)piperidin-1-yl)(2-methoxypyridin-3-yl)methanone
CID 71808821
"N,N-dimethyl-2-[(1-{[3-(trifluoromethyl)phenyl]sulfonyl}tetrahydro-1H-pyrrol-3-yl)oxy]nicotinamide"
CID 91904289
4-(2-{[1-(2-Fluorobenzenesulfonyl)pyrrolidin-3-YL]oxy}pyridine-3-carbonyl)morpholine
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4-(2-{[1-(3-Fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-YL]oxy}pyridine-3-carbonyl)morpholine
CID 91904312

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone (CID 165122936) is (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone is C[C@H](Oc1ncc(S(C)(=O)=O)cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1)C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is PSJASLXKZXLVRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F5N2O5S/c1-12(22(25,26)27)34-20-17(10-15(11-28-20)35(2,32)33)21(31)29-7-5-13(6-8-29)19(30)16-4-3-14(23)9-18(16)24/h3-4,9-13H,5-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone?
(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 520.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 165122936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).