N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide

C31H31F4N3O4S — CID 144865034

IUPACN-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C
InChIInChI=1S/C31H31F4N3O4S/c1-19(2)28-30(13-15-37(16-14-30)20(3)39)26-18-24(36-29(40)21-5-4-6-22(17-21)31(33,34)35)9-12-27(26)38(28)43(41,42)25-10-7-23(32)8-11-25/h4-12,17-19,28H,13-16H2,1-3H3,(H,36,40)
InChIKeyNEKOZTYIBKNOSY-UHFFFAOYSA-N
MW617.67 g/mol
LogP6.21
Rot. Bonds5

About N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 144865034) has the molecular formula C31H31F4N3O4S and a molecular weight of 617.67 g/mol. Its IUPAC name is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID144865034
Molecular FormulaC31H31F4N3O4S
Molecular Weight617.67 g/mol
Exact Mass617.20
IUPAC NameN-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C
InChIInChI=1S/C31H31F4N3O4S/c1-19(2)28-30(13-15-37(16-14-30)20(3)39)26-18-24(36-29(40)21-5-4-6-22(17-21)31(33,34)35)9-12-27(26)38(28)43(41,42)25-10-7-23(32)8-11-25/h4-12,17-19,28H,13-16H2,1-3H3,(H,36,40)
InChIKeyNEKOZTYIBKNOSY-UHFFFAOYSA-N
XLogP6.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide
CID 144864997
N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide
CID 144865082
N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide
CID 144865064
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
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
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3-(trifluoromethyl)benzamide
CID 27545964
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
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-1,3-oxazole-4-carboxamide
CID 118179229
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179044
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
1'-acetyl-2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 154358302
1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179114

Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide (CID 144865034) is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C.
What is the InChIKey of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NEKOZTYIBKNOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O4S/c1-19(2)28-30(13-15-37(16-14-30)20(3)39)26-18-24(36-29(40)21-5-4-6-22(17-21)31(33,34)35)9-12-27(26)38(28)43(41,42)25-10-7-23(32)8-11-25/h4-12,17-19,28H,13-16H2,1-3H3,(H,36,40).
What are the key properties of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide?
N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 617.67 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 144865034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).