1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide

C29H30F3N3O4S — CID 118179052

IUPAC1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C(F)(F)F)cc3C3(CCNCC3)C2C)cc1
InChIInChI=1S/C29H30F3N3O4S/c1-19-28(13-15-33-16-14-28)25-17-20(27(36)34-18-21-5-3-4-6-24(21)29(30,31)32)7-12-26(25)35(19)40(37,38)23-10-8-22(39-2)9-11-23/h3-12,17,19,33H,13-16,18H2,1-2H3,(H,34,36)
InChIKeyCKDNGRVYDVMKHK-UHFFFAOYSA-N
MW573.64 g/mol
LogP4.86
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide

1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179052) has the molecular formula C29H30F3N3O4S and a molecular weight of 573.64 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118179052
Molecular FormulaC29H30F3N3O4S
Molecular Weight573.64 g/mol
Exact Mass573.19
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C(F)(F)F)cc3C3(CCNCC3)C2C)cc1
InChIInChI=1S/C29H30F3N3O4S/c1-19-28(13-15-33-16-14-28)25-17-20(27(36)34-18-21-5-3-4-6-24(21)29(30,31)32)7-12-26(25)35(19)40(37,38)23-10-8-22(39-2)9-11-23/h3-12,17,19,33H,13-16,18H2,1-2H3,(H,34,36)
InChIKeyCKDNGRVYDVMKHK-UHFFFAOYSA-N
XLogP4.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167667
2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid
CID 118179140
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
5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide
CID 118179131
1-(4-fluorophenyl)sulfonyl-2-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxane]-5-carboxamide
CID 71666225
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721553
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
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113139
1'-acetyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 144864992
1'-acetyl-2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 154358302
1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 144865019
ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate
CID 118179223

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179052) is 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide is COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C(F)(F)F)cc3C3(CCNCC3)C2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is CKDNGRVYDVMKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4S/c1-19-28(13-15-33-16-14-28)25-17-20(27(36)34-18-21-5-3-4-6-24(21)29(30,31)32)7-12-26(25)35(19)40(37,38)23-10-8-22(39-2)9-11-23/h3-12,17,19,33H,13-16,18H2,1-2H3,(H,34,36).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 573.64 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).