N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide

C25H22ClF3N2O3S — CID 71023600

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccccn1)C(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H22ClF3N2O3S/c26-20-11-9-18(10-12-20)24(17-7-8-17)31(15-21-5-1-2-13-30-21)23(32)16-35(33,34)22-6-3-4-19(14-22)25(27,28)29/h1-6,9-14,17,24H,7-8,15-16H2
InChIKeyWLUMWWBOYIEUKS-UHFFFAOYSA-N
MW522.98 g/mol
LogP5.71
Rot. Bonds8

About N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide

N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide (PubChem CID 71023600) has the molecular formula C25H22ClF3N2O3S and a molecular weight of 522.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide
PubChem CID71023600
Molecular FormulaC25H22ClF3N2O3S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccccn1)C(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H22ClF3N2O3S/c26-20-11-9-18(10-12-20)24(17-7-8-17)31(15-21-5-1-2-13-30-21)23(32)16-35(33,34)22-6-3-4-19(14-22)25(27,28)29/h1-6,9-14,17,24H,7-8,15-16H2
InChIKeyWLUMWWBOYIEUKS-UHFFFAOYSA-N
XLogP5.71
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide (CID 71023600) is N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide is O=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccccn1)C(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
The InChIKey is WLUMWWBOYIEUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3S/c26-20-11-9-18(10-12-20)24(17-7-8-17)31(15-21-5-1-2-13-30-21)23(32)16-35(33,34)22-6-3-4-19(14-22)25(27,28)29/h1-6,9-14,17,24H,7-8,15-16H2.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide has a molecular weight of 522.98 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 71023600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).