N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide

C23H17ClF6N2O3S — CID 86670734

IUPACN-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCS(=O)(=O)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C23H17ClF6N2O3S/c1-36(34,35)9-8-32(20-13-31-7-6-18(20)17-4-2-3-5-19(17)24)21(33)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-7,10-13H,8-9H2,1H3
InChIKeyZYQQQBXAXRLGHF-UHFFFAOYSA-N
MW550.91 g/mol
LogP6.13
Rot. Bonds6

About N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide

N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86670734) has the molecular formula C23H17ClF6N2O3S and a molecular weight of 550.91 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID86670734
Molecular FormulaC23H17ClF6N2O3S
Molecular Weight550.91 g/mol
Exact Mass550.06
IUPAC NameN-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCS(=O)(=O)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C23H17ClF6N2O3S/c1-36(34,35)9-8-32(20-13-31-7-6-18(20)17-4-2-3-5-19(17)24)21(33)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-7,10-13H,8-9H2,1H3
InChIKeyZYQQQBXAXRLGHF-UHFFFAOYSA-N
XLogP6.13
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide (CID 86670734) is N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide is CS(=O)(=O)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ZYQQQBXAXRLGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N2O3S/c1-36(34,35)9-8-32(20-13-31-7-6-18(20)17-4-2-3-5-19(17)24)21(33)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-7,10-13H,8-9H2,1H3.
What are the key properties of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide?
N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 550.91 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86670734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).