2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C21H23ClF3N3OS — CID 58317309

IUPAC2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CCc2n[nH]c3c2CSC3)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H23ClF3N3OS/c22-17-7-4-13(21(23,24)25)9-15(17)20(29)26-14-5-1-12(2-6-14)3-8-18-16-10-30-11-19(16)28-27-18/h4,7,9,12,14H,1-3,5-6,8,10-11H2,(H,26,29)(H,27,28)
InChIKeyQRISYKOPBXLGBX-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.75
Rot. Bonds5

About 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317309) has the molecular formula C21H23ClF3N3OS and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317309
Molecular FormulaC21H23ClF3N3OS
Molecular Weight457.95 g/mol
Exact Mass457.12
IUPAC Name2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CCc2n[nH]c3c2CSC3)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H23ClF3N3OS/c22-17-7-4-13(21(23,24)25)9-15(17)20(29)26-14-5-1-12(2-6-14)3-8-18-16-10-30-11-19(16)28-27-18/h4,7,9,12,14H,1-3,5-6,8,10-11H2,(H,26,29)(H,27,28)
InChIKeyQRISYKOPBXLGBX-UHFFFAOYSA-N
XLogP5.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
CID 86656575
2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317484
2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 67364213
2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186857
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
CID 87301295
2-chloro-N-[4-[(3,4-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358855
2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317493
2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317406
2-chloro-N-[4-[[(3-phenyl-1,2-oxazol-5-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317309) is 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CCc2n[nH]c3c2CSC3)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QRISYKOPBXLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3OS/c22-17-7-4-13(21(23,24)25)9-15(17)20(29)26-14-5-1-12(2-6-14)3-8-18-16-10-30-11-19(16)28-27-18/h4,7,9,12,14H,1-3,5-6,8,10-11H2,(H,26,29)(H,27,28).
What are the key properties of 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 457.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-(4,6-dihydro-1H-thieno[3,4-d]pyrazol-3-yl)ethyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).