2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine

C26H27FN6O4S — CID 159056263

IUPAC2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2CCCN(c3ncc(F)cn3)C2)nnc1-c1ccccc1
InChIInChI=1S/C26H27FN6O4S/c1-36-21-11-6-12-22(37-2)24(21)33-23(30-31-25(33)18-8-4-3-5-9-18)17-38(34,35)20-10-7-13-32(16-20)26-28-14-19(27)15-29-26/h3-6,8-9,11-12,14-15,20H,7,10,13,16-17H2,1-2H3/t20-/m1/s1
InChIKeyCRJDAUUVIDROTR-HXUWFJFHSA-N
MW538.61 g/mol
LogP3.46
Rot. Bonds8

About 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine

2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine (PubChem CID 159056263) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
PubChem CID159056263
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2CCCN(c3ncc(F)cn3)C2)nnc1-c1ccccc1
InChIInChI=1S/C26H27FN6O4S/c1-36-21-11-6-12-22(37-2)24(21)33-23(30-31-25(33)18-8-4-3-5-9-18)17-38(34,35)20-10-7-13-32(16-20)26-28-14-19(27)15-29-26/h3-6,8-9,11-12,14-15,20H,7,10,13,16-17H2,1-2H3/t20-/m1/s1
InChIKeyCRJDAUUVIDROTR-HXUWFJFHSA-N
XLogP3.46
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine;2-[(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 158964497
(3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 159062719
azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone
CID 158582445
(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 159376099
(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 147861299
2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine
CID 162024960
5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159623740
(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
CID 153206939
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
CID 134522763
(3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 146958857
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate
CID 159826936

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine (CID 159056263) is 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2CCCN(c3ncc(F)cn3)C2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine?
The InChIKey is CRJDAUUVIDROTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-36-21-11-6-12-22(37-2)24(21)33-23(30-31-25(33)18-8-4-3-5-9-18)17-38(34,35)20-10-7-13-32(16-20)26-28-14-19(27)15-29-26/h3-6,8-9,11-12,14-15,20H,7,10,13,16-17H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine?
2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 538.61 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 159056263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).