N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide

C19H22F3N3O3S — CID 89464984

IUPACN-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide
SMILESCS(=O)(=O)NC(=O)CC1CCC(c2ccccc2-c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C19H22F3N3O3S/c1-29(27,28)25-18(26)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16-11-17(24-23-16)19(20,21)22/h2-5,11-13H,6-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyPNLAKJUXSNTKQX-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.84
Rot. Bonds5

About N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide

N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide (PubChem CID 89464984) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide
PubChem CID89464984
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC NameN-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide
SMILESCS(=O)(=O)NC(=O)CC1CCC(c2ccccc2-c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C19H22F3N3O3S/c1-29(27,28)25-18(26)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16-11-17(24-23-16)19(20,21)22/h2-5,11-13H,6-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyPNLAKJUXSNTKQX-UHFFFAOYSA-N
XLogP3.84
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide?
The IUPAC name of N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide (CID 89464984) is N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide.
What is the SMILES notation for N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide?
The canonical SMILES for N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide is CS(=O)(=O)NC(=O)CC1CCC(c2ccccc2-c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide?
The InChIKey is PNLAKJUXSNTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-29(27,28)25-18(26)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16-11-17(24-23-16)19(20,21)22/h2-5,11-13H,6-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide?
N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide has a molecular weight of 429.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-2-[4-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetamide is sourced from PubChem (CID 89464984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).