N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

About N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 46886061) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID	46886061
Molecular Formula	C29H34F3N3O5S
Molecular Weight	593.67 g/mol
Exact Mass	593.22
IUPAC Name	N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILES	CC(C)N(C)[C@@H]1CC[C@H](N2C(=O)C[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChI	InChI=1S/C29H34F3N3O5S/c1-18(2)34(3)22-12-13-25(20(15-22)17-41(39,40)23-10-5-4-6-11-23)35-26(36)16-24(28(35)38)33-27(37)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,33,37)/t20-,22+,24-,25-/m0/s1
InChIKey	MNJLHCYPHRHQLE-OZTAZYLFSA-N
XLogP	3.91
TPSA	103.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 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) is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CC(C)N(C)[C@@H]1CC[C@H](N2C(=O)C[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is MNJLHCYPHRHQLE-OZTAZYLFSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-18(2)34(3)22-12-13-25(20(15-22)17-41(39,40)23-10-5-4-6-11-23)35-26(36)16-24(28(35)38)33-27(37)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,33,37)/t20-,22+,24-,25-/m0/s1.

What are the key properties of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46886061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).