2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide

C24H22ClF3N6O2S — CID 164517861

IUPAC2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
SMILESN#Cc1nccnc1OCC1CCN(C(CNC(=O)c2c(F)cccc2Cl)c2scnc2C(F)F)CC1
InChIInChI=1S/C24H22ClF3N6O2S/c25-15-2-1-3-16(26)19(15)23(35)32-11-18(21-20(22(27)28)33-13-37-21)34-8-4-14(5-9-34)12-36-24-17(10-29)30-6-7-31-24/h1-3,6-7,13-14,18,22H,4-5,8-9,11-12H2,(H,32,35)
InChIKeyNPZNEKLKZRFYEZ-UHFFFAOYSA-N
MW550.99 g/mol
LogP4.80
Rot. Bonds9

About 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (PubChem CID 164517861) has the molecular formula C24H22ClF3N6O2S and a molecular weight of 550.99 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
PubChem CID164517861
Molecular FormulaC24H22ClF3N6O2S
Molecular Weight550.99 g/mol
Exact Mass550.12
IUPAC Name2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
SMILESN#Cc1nccnc1OCC1CCN(C(CNC(=O)c2c(F)cccc2Cl)c2scnc2C(F)F)CC1
InChIInChI=1S/C24H22ClF3N6O2S/c25-15-2-1-3-16(26)19(15)23(35)32-11-18(21-20(22(27)28)33-13-37-21)34-8-4-14(5-9-34)12-36-24-17(10-29)30-6-7-31-24/h1-3,6-7,13-14,18,22H,4-5,8-9,11-12H2,(H,32,35)
InChIKeyNPZNEKLKZRFYEZ-UHFFFAOYSA-N
XLogP4.80
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.99
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517874
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517820
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]-6-fluorobenzamide
CID 164517848
N-[(E)-1-[[1-[2-[(2-chloro-6-fluorobenzoyl)amino]-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-(methylideneamino)ethenyl]ethanimidoyl fluoride
CID 174013635
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517794
2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 164517813
2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 167114550
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517833
N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide
CID 164517801
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517866
N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide
CID 134303629
N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
CID 134303530

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (CID 164517861) is 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is N#Cc1nccnc1OCC1CCN(C(CNC(=O)c2c(F)cccc2Cl)c2scnc2C(F)F)CC1.
What is the InChIKey of 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
The InChIKey is NPZNEKLKZRFYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2S/c25-15-2-1-3-16(26)19(15)23(35)32-11-18(21-20(22(27)28)33-13-37-21)34-8-4-14(5-9-34)12-36-24-17(10-29)30-6-7-31-24/h1-3,6-7,13-14,18,22H,4-5,8-9,11-12H2,(H,32,35).
What are the key properties of 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide has a molecular weight of 550.99 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 164517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).