[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone

C38H40F6N4O — CID 54295206

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCN2CCC3(CCc4ccccc43)CC2)C[C@@H]1Cn1ccc2ccccc21
InChIInChI=1S/C38H40F6N4O/c39-37(40,41)30-22-29(23-31(24-30)38(42,43)44)35(49)48-21-20-46(25-32(48)26-47-17-11-28-7-2-4-9-34(28)47)16-5-15-45-18-13-36(14-19-45)12-10-27-6-1-3-8-33(27)36/h1-4,6-9,11,17,22-24,32H,5,10,12-16,18-21,25-26H2/t32-/m1/s1
InChIKeySAHWVUUWHXEGKN-JGCGQSQUSA-N
MW682.75 g/mol
LogP7.88
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone (PubChem CID 54295206) has the molecular formula C38H40F6N4O and a molecular weight of 682.75 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone
PubChem CID54295206
Molecular FormulaC38H40F6N4O
Molecular Weight682.75 g/mol
Exact Mass682.31
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCN2CCC3(CCc4ccccc43)CC2)C[C@@H]1Cn1ccc2ccccc21
InChIInChI=1S/C38H40F6N4O/c39-37(40,41)30-22-29(23-31(24-30)38(42,43)44)35(49)48-21-20-46(25-32(48)26-47-17-11-28-7-2-4-9-34(28)47)16-5-15-45-18-13-36(14-19-45)12-10-27-6-1-3-8-33(27)36/h1-4,6-9,11,17,22-24,32H,5,10,12-16,18-21,25-26H2/t32-/m1/s1
InChIKeySAHWVUUWHXEGKN-JGCGQSQUSA-N
XLogP7.88
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

Genz-10850
CID 447767
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]-1-piperidyl]-1-piperidyl]methanone
CID 3008911
2-[2-[4-(5-fluoroindol-1-yl)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 44266221
[4-[1-[1-(4-Fluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49784165
1-[4-[4-[4-[2-(1,3-Dimethylindol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798374
1-[4-[4-[4-[2-(1-Methylindol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798382
piperidin-1-yl(9-(pyridin-3-ylmethyl)-9H-carbazol-3-yl)methanone
CID 56651358
piperidin-1-yl(9-(pyridin-2-ylmethyl)-9H-carbazol-3-yl)methanone
CID 56651694
Phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66840785
2-[2-(4-indol-1-ylpiperidin-1-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 44266222
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2Z)-2-(2-morpholin-4-ylethoxyimino)-2-phenylethyl]piperazin-1-yl]methanone
CID 44407901
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2Z)-2-[2-(4-methylpiperazin-1-yl)ethoxyimino]propyl]piperazin-1-yl]methanone
CID 44407902

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone (CID 54295206) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCN2CCC3(CCc4ccccc43)CC2)C[C@@H]1Cn1ccc2ccccc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone?
The InChIKey is SAHWVUUWHXEGKN-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H40F6N4O/c39-37(40,41)30-22-29(23-31(24-30)38(42,43)44)35(49)48-21-20-46(25-32(48)26-47-17-11-28-7-2-4-9-34(28)47)16-5-15-45-18-13-36(14-19-45)12-10-27-6-1-3-8-33(27)36/h1-4,6-9,11,17,22-24,32H,5,10,12-16,18-21,25-26H2/t32-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone has a molecular weight of 682.75 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 54295206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).