ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide

C28H35F3N4O3S — CID 145092962

IUPACethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC.CC(=O)N(c1ccccc1C)C1CCN(Cc2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2C)CC1
InChIInChI=1S/C26H29F3N4O3S.C2H6/c1-17-6-4-5-7-24(17)33(19(3)34)21-12-14-32(15-13-21)16-23-18(2)30-25(31-23)20-8-10-22(11-9-20)37(35,36)26(27,28)29;1-2/h4-11,21H,12-16H2,1-3H3,(H,30,31);1-2H3
InChIKeyRICLMFWOFNPWJH-UHFFFAOYSA-N
MW564.67 g/mol
LogP6.03
Rot. Bonds6

About ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide

ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 145092962) has the molecular formula C28H35F3N4O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Nameethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID145092962
Molecular FormulaC28H35F3N4O3S
Molecular Weight564.67 g/mol
Exact Mass564.24
IUPAC Nameethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC.CC(=O)N(c1ccccc1C)C1CCN(Cc2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2C)CC1
InChIInChI=1S/C26H29F3N4O3S.C2H6/c1-17-6-4-5-7-24(17)33(19(3)34)21-12-14-32(15-13-21)16-23-18(2)30-25(31-23)20-8-10-22(11-9-20)37(35,36)26(27,28)29;1-2/h4-11,21H,12-16H2,1-3H3,(H,30,31);1-2H3
InChIKeyRICLMFWOFNPWJH-UHFFFAOYSA-N
XLogP6.03
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide (CID 145092962) is ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide is CC.CC(=O)N(c1ccccc1C)C1CCN(Cc2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2C)CC1.
What is the InChIKey of ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is RICLMFWOFNPWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S.C2H6/c1-17-6-4-5-7-24(17)33(19(3)34)21-12-14-32(15-13-21)16-23-18(2)30-25(31-23)20-8-10-22(11-9-20)37(35,36)26(27,28)29;1-2/h4-11,21H,12-16H2,1-3H3,(H,30,31);1-2H3.
What are the key properties of ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide?
ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 564.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methylphenyl)-N-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 145092962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).