3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide

C21H18F3N5O3S — CID 164779185

IUPAC3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CC2)c1)c1nccnc1-c1ncccn1
InChIInChI=1S/C21H18F3N5O3S/c1-12(17-18(26-8-7-25-17)19-27-5-2-6-28-19)29-20(30)13-9-14(21(22,23)24)11-16(10-13)33(31,32)15-3-4-15/h2,5-12,15H,3-4H2,1H3,(H,29,30)
InChIKeyCYLSDCZTLHGFTL-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.38
Rot. Bonds6

About 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide

3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 164779185) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID164779185
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CC2)c1)c1nccnc1-c1ncccn1
InChIInChI=1S/C21H18F3N5O3S/c1-12(17-18(26-8-7-25-17)19-27-5-2-6-28-19)29-20(30)13-9-14(21(22,23)24)11-16(10-13)33(31,32)15-3-4-15/h2,5-12,15H,3-4H2,1H3,(H,29,30)
InChIKeyCYLSDCZTLHGFTL-UHFFFAOYSA-N
XLogP3.38
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 166162276
N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152
N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155167125
3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 171813894
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 167323015
N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide
CID 167224206
N-[1-[3-(4-cyclopropyltriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 165154694
3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 164792434
N-[1-[3-(4-methylsulfonylpyrazol-1-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812390
N-[1-[3-(5-chloro-2-pyridinyl)pyrazin-2-yl]ethyl]-3-(1-cyanocyclopropyl)-5-(trifluoromethyl)benzamide
CID 155167233

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 164779185) is 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CC2)c1)c1nccnc1-c1ncccn1.
What is the InChIKey of 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CYLSDCZTLHGFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-12(17-18(26-8-7-25-17)19-27-5-2-6-28-19)29-20(30)13-9-14(21(22,23)24)11-16(10-13)33(31,32)15-3-4-15/h2,5-12,15H,3-4H2,1H3,(H,29,30).
What are the key properties of 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 477.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164779185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).