N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide

C27H29F3N4O3S — CID 91295521

IUPACN-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)c2ccccc2CC3CCNC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H29F3N4O3S/c1-33-17-24(32-18-33)38(36,37)34-14-11-26(12-15-34)22(16-20-4-2-3-5-23(20)26)10-13-31-25(35)19-6-8-21(9-7-19)27(28,29)30/h2-9,17-18,22H,10-16H2,1H3,(H,31,35)
InChIKeyDXJVWGIKCOUUPH-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.15
Rot. Bonds6

About N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 91295521) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID91295521
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC NameN-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)c2ccccc2CC3CCNC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H29F3N4O3S/c1-33-17-24(32-18-33)38(36,37)34-14-11-26(12-15-34)22(16-20-4-2-3-5-23(20)26)10-13-31-25(35)19-6-8-21(9-7-19)27(28,29)30/h2-9,17-18,22H,10-16H2,1H3,(H,31,35)
InChIKeyDXJVWGIKCOUUPH-UHFFFAOYSA-N
XLogP4.15
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide
CID 70219772
4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
CID 70218624
3-chloro-4-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide;2,6-difluoro-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide;2-fluoro-4-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide;methane;4-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
CID 159812015
2-chloro-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide;2,6-difluoro-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide;2-fluoro-4-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide;methane;4-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
CID 161003502
2-chloro-4-iodo-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
CID 163663718
N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 90405513
1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 97452726
[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol
CID 90406504
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
CID 59164303

Frequently Asked Questions

What is the IUPAC name of N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide (CID 91295521) is N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CCC3(CC2)c2ccccc2CC3CCNC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DXJVWGIKCOUUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-33-17-24(32-18-33)38(36,37)34-14-11-26(12-15-34)22(16-20-4-2-3-5-23(20)26)10-13-31-25(35)19-6-8-21(9-7-19)27(28,29)30/h2-9,17-18,22H,10-16H2,1H3,(H,31,35).
What are the key properties of N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 546.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91295521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).