N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide

C28H34F3N3O4S — CID 87719950

IUPACN-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(=O)[C@@]1(C(=O)N2CCC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3C(F)(F)F)CC2)CCNC1
InChIInChI=1S/C28H34F3N3O4S/c1-26(2,3)24(35)27(13-14-32-18-27)25(36)34-15-11-21(12-16-34)33-39(37,38)23-10-9-20(17-22(23)28(29,30)31)19-7-5-4-6-8-19/h4-10,17,21,32-33H,11-16,18H2,1-3H3/t27-/m1/s1
InChIKeyBZXQETDSIDUWFG-HHHXNRCGSA-N
MW565.66 g/mol
LogP4.24
Rot. Bonds6

About N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide

N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87719950) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID87719950
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC NameN-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(=O)[C@@]1(C(=O)N2CCC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3C(F)(F)F)CC2)CCNC1
InChIInChI=1S/C28H34F3N3O4S/c1-26(2,3)24(35)27(13-14-32-18-27)25(36)34-15-11-21(12-16-34)33-39(37,38)23-10-9-20(17-22(23)28(29,30)31)19-7-5-4-6-8-19/h4-10,17,21,32-33H,11-16,18H2,1-3H3/t27-/m1/s1
InChIKeyBZXQETDSIDUWFG-HHHXNRCGSA-N
XLogP4.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide (CID 87719950) is N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)C(=O)[C@@]1(C(=O)N2CCC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3C(F)(F)F)CC2)CCNC1.
What is the InChIKey of N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BZXQETDSIDUWFG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34F3N3O4S/c1-26(2,3)24(35)27(13-14-32-18-27)25(36)34-15-11-21(12-16-34)33-39(37,38)23-10-9-20(17-22(23)28(29,30)31)19-7-5-4-6-8-19/h4-10,17,21,32-33H,11-16,18H2,1-3H3/t27-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide?
N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 565.66 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87719950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).