2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C23H19ClF6N4O3S — CID 90404711

IUPAC2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(S(=O)(=O)N2CC(NC(=O)c3cccc(C(F)(F)F)c3Cl)C(c3ccccc3)C2)c(C(F)(F)F)n1
InChIInChI=1S/C23H19ClF6N4O3S/c1-33-12-18(20(32-33)23(28,29)30)38(36,37)34-10-15(13-6-3-2-4-7-13)17(11-34)31-21(35)14-8-5-9-16(19(14)24)22(25,26)27/h2-9,12,15,17H,10-11H2,1H3,(H,31,35)
InChIKeyLCLLFYTVBIXXRQ-UHFFFAOYSA-N
MW580.94 g/mol
LogP4.70
Rot. Bonds5

About 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90404711) has the molecular formula C23H19ClF6N4O3S and a molecular weight of 580.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID90404711
Molecular FormulaC23H19ClF6N4O3S
Molecular Weight580.94 g/mol
Exact Mass580.08
IUPAC Name2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(S(=O)(=O)N2CC(NC(=O)c3cccc(C(F)(F)F)c3Cl)C(c3ccccc3)C2)c(C(F)(F)F)n1
InChIInChI=1S/C23H19ClF6N4O3S/c1-33-12-18(20(32-33)23(28,29)30)38(36,37)34-10-15(13-6-3-2-4-7-13)17(11-34)31-21(35)14-8-5-9-16(19(14)24)22(25,26)27/h2-9,12,15,17H,10-11H2,1H3,(H,31,35)
InChIKeyLCLLFYTVBIXXRQ-UHFFFAOYSA-N
XLogP4.70
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 90404711) is 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cn1cc(S(=O)(=O)N2CC(NC(=O)c3cccc(C(F)(F)F)c3Cl)C(c3ccccc3)C2)c(C(F)(F)F)n1.
What is the InChIKey of 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LCLLFYTVBIXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N4O3S/c1-33-12-18(20(32-33)23(28,29)30)38(36,37)34-10-15(13-6-3-2-4-7-13)17(11-34)31-21(35)14-8-5-9-16(19(14)24)22(25,26)27/h2-9,12,15,17H,10-11H2,1H3,(H,31,35).
What are the key properties of 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 580.94 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90404711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).