N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C29H34F3N3O4S — CID 69429314

IUPACN-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)N1CC2CC(N3CCC(NC(=O)c4cccc(C(F)(F)F)c4)C3=O)CC2C1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34F3N3O4S/c1-18(2)35-17-20-15-22(16-24(20)28(35,3)40(38,39)23-10-5-4-6-11-23)34-13-12-25(27(34)37)33-26(36)19-8-7-9-21(14-19)29(30,31)32/h4-11,14,18,20,22,24-25H,12-13,15-17H2,1-3H3,(H,33,36)
InChIKeyCNXCBVQXZREOEJ-UHFFFAOYSA-N
MW577.67 g/mol
LogP4.34
Rot. Bonds6

About N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 69429314) has the molecular formula C29H34F3N3O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID69429314
Molecular FormulaC29H34F3N3O4S
Molecular Weight577.67 g/mol
Exact Mass577.22
IUPAC NameN-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)N1CC2CC(N3CCC(NC(=O)c4cccc(C(F)(F)F)c4)C3=O)CC2C1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34F3N3O4S/c1-18(2)35-17-20-15-22(16-24(20)28(35,3)40(38,39)23-10-5-4-6-11-23)34-13-12-25(27(34)37)33-26(36)19-8-7-9-21(14-19)29(30,31)32/h4-11,14,18,20,22,24-25H,12-13,15-17H2,1-3H3,(H,33,36)
InChIKeyCNXCBVQXZREOEJ-UHFFFAOYSA-N
XLogP4.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68765647
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
CID 69039154
[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid
CID 69037982
methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767859
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 69035265
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883
3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
CID 68765937
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 46886061
(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
CID 99827767

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 69429314) is N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CC(C)N1CC2CC(N3CCC(NC(=O)c4cccc(C(F)(F)F)c4)C3=O)CC2C1(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CNXCBVQXZREOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4S/c1-18(2)35-17-20-15-22(16-24(20)28(35,3)40(38,39)23-10-5-4-6-11-23)34-13-12-25(27(34)37)33-26(36)19-8-7-9-21(14-19)29(30,31)32/h4-11,14,18,20,22,24-25H,12-13,15-17H2,1-3H3,(H,33,36).
What are the key properties of N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 577.67 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(benzenesulfonyl)-3-methyl-2-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69429314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).