4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide

C22H24ClF5N2O5S — CID 91452702

IUPAC4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
SMILESCC1(NC(=O)C2CC(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CC2C(=O)N2CC(F)(F)C2)CC1
InChIInChI=1S/C22H24ClF5N2O5S/c1-20(4-5-20)29-18(31)14-7-13(8-15(14)19(32)30-9-21(24,25)10-30)36(33,34)17-3-2-12(6-16(17)23)35-11-22(26,27)28/h2-3,6,13-15H,4-5,7-11H2,1H3,(H,29,31)
InChIKeyIGYKUDKTHKVGNJ-UHFFFAOYSA-N
MW558.95 g/mol
LogP3.60
Rot. Bonds7

About 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide

4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide (PubChem CID 91452702) has the molecular formula C22H24ClF5N2O5S and a molecular weight of 558.95 g/mol. Its IUPAC name is 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
PubChem CID91452702
Molecular FormulaC22H24ClF5N2O5S
Molecular Weight558.95 g/mol
Exact Mass558.10
IUPAC Name4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
SMILESCC1(NC(=O)C2CC(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CC2C(=O)N2CC(F)(F)C2)CC1
InChIInChI=1S/C22H24ClF5N2O5S/c1-20(4-5-20)29-18(31)14-7-13(8-15(14)19(32)30-9-21(24,25)10-30)36(33,34)17-3-2-12(6-16(17)23)35-11-22(26,27)28/h2-3,6,13-15H,4-5,7-11H2,1H3,(H,29,31)
InChIKeyIGYKUDKTHKVGNJ-UHFFFAOYSA-N
XLogP3.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide (CID 91452702) is 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide is CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CC2C(=O)N2CC(F)(F)C2)CC1.
What is the InChIKey of 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide?
The InChIKey is IGYKUDKTHKVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF5N2O5S/c1-20(4-5-20)29-18(31)14-7-13(8-15(14)19(32)30-9-21(24,25)10-30)36(33,34)17-3-2-12(6-16(17)23)35-11-22(26,27)28/h2-3,6,13-15H,4-5,7-11H2,1H3,(H,29,31).
What are the key properties of 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide?
4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide has a molecular weight of 558.95 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 91452702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).