1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C32H38F6N4O5S — CID 87666975

IUPAC1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(C(C)C)[C@@H]1CC[C@H](N2CCC(c3nc4c(C(F)(F)F)cccc4[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37F3N4O3S.C2HF3O2/c1-4-36(19(2)3)21-13-14-26(20(17-21)18-41(39,40)22-9-6-5-7-10-22)37-16-15-23(29(37)38)28-34-25-12-8-11-24(27(25)35-28)30(31,32)33;3-2(4,5)1(6)7/h5-12,19-21,23,26H,4,13-18H2,1-3H3,(H,34,35);(H,6,7)/t20-,21+,23?,26-;/m0./s1
InChIKeyFIRZSCCBSLVEFG-SKLOOBJOSA-N
MW704.73 g/mol
LogP6.27
Rot. Bonds8

About 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 87666975) has the molecular formula C32H38F6N4O5S and a molecular weight of 704.73 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID87666975
Molecular FormulaC32H38F6N4O5S
Molecular Weight704.73 g/mol
Exact Mass704.25
IUPAC Name1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(C(C)C)[C@@H]1CC[C@H](N2CCC(c3nc4c(C(F)(F)F)cccc4[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37F3N4O3S.C2HF3O2/c1-4-36(19(2)3)21-13-14-26(20(17-21)18-41(39,40)22-9-6-5-7-10-22)37-16-15-23(29(37)38)28-34-25-12-8-11-24(27(25)35-28)30(31,32)33;3-2(4,5)1(6)7/h5-12,19-21,23,26H,4,13-18H2,1-3H3,(H,34,35);(H,6,7)/t20-,21+,23?,26-;/m0./s1
InChIKeyFIRZSCCBSLVEFG-SKLOOBJOSA-N
XLogP6.27
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 87666975) is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CCN(C(C)C)[C@@H]1CC[C@H](N2CCC(c3nc4c(C(F)(F)F)cccc4[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FIRZSCCBSLVEFG-SKLOOBJOSA-N. The full InChI is InChI=1S/C30H37F3N4O3S.C2HF3O2/c1-4-36(19(2)3)21-13-14-26(20(17-21)18-41(39,40)22-9-6-5-7-10-22)37-16-15-23(29(37)38)28-34-25-12-8-11-24(27(25)35-28)30(31,32)33;3-2(4,5)1(6)7/h5-12,19-21,23,26H,4,13-18H2,1-3H3,(H,34,35);(H,6,7)/t20-,21+,23?,26-;/m0./s1.
What are the key properties of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 704.73 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87666975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).