2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid

C32H32F4N3O5S+ — CID 118167922

IUPAC2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid
SMILESO=C(O)C[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2C2(CCNCC2)C1C1CC1
InChIInChI=1S/C32H31F4N3O5S/c33-23-8-10-24(11-9-23)45(43,44)39(19-28(40)41)27-12-7-21(30(42)38-18-22-3-1-2-4-25(22)32(34,35)36)17-26(27)31(13-15-37-16-14-31)29(39)20-5-6-20/h1-4,7-12,17,20,29,37H,5-6,13-16,18-19H2,(H-,38,40,41,42)/p+1
InChIKeyWTIARIPCLQGHTA-UHFFFAOYSA-O
MW646.68 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid

2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 118167922) has the molecular formula C32H32F4N3O5S+ and a molecular weight of 646.68 g/mol. Its IUPAC name is 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid
PubChem CID118167922
Molecular FormulaC32H32F4N3O5S+
Molecular Weight646.68 g/mol
Exact Mass646.20
IUPAC Name2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid
SMILESO=C(O)C[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2C2(CCNCC2)C1C1CC1
InChIInChI=1S/C32H31F4N3O5S/c33-23-8-10-24(11-9-23)45(43,44)39(19-28(40)41)27-12-7-21(30(42)38-18-22-3-1-2-4-25(22)32(34,35)36)17-26(27)31(13-15-37-16-14-31)29(39)20-5-6-20/h1-4,7-12,17,20,29,37H,5-6,13-16,18-19H2,(H-,38,40,41,42)/p+1
InChIKeyWTIARIPCLQGHTA-UHFFFAOYSA-O
XLogP4.97
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.68
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167750
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167735
2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid
CID 118167870
1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167678
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid
CID 118167819
1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179052
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179055
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113139
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide
CID 171676575
3-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 62879274
(5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99759078
1-(benzenesulfonyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46485716

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid?
The IUPAC name of 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid (CID 118167922) is 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid?
The canonical SMILES for 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid is O=C(O)C[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2C2(CCNCC2)C1C1CC1.
What is the InChIKey of 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid?
The InChIKey is WTIARIPCLQGHTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31F4N3O5S/c33-23-8-10-24(11-9-23)45(43,44)39(19-28(40)41)27-12-7-21(30(42)38-18-22-3-1-2-4-25(22)32(34,35)36)17-26(27)31(13-15-37-16-14-31)29(39)20-5-6-20/h1-4,7-12,17,20,29,37H,5-6,13-16,18-19H2,(H-,38,40,41,42)/p+1.
What are the key properties of 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid?
2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 646.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 118167922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).