N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C29H33F6N3O5 — CID 155829419

IUPACN-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N3O.2C2HF3O2/c29-24(27-17-19-7-8-19)14-21-15-25(23-6-2-1-5-22(21)23)9-12-28(13-10-25)18-20-4-3-11-26-16-20;2*3-2(4,5)1(6)7/h1-6,11,16,19,21H,7-10,12-15,17-18H2,(H,27,29);2*(H,6,7)
InChIKeyAOPYKKUGQWDSPK-UHFFFAOYSA-N
MW617.59 g/mol
LogP5.29
Rot. Bonds6

About N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829419) has the molecular formula C29H33F6N3O5 and a molecular weight of 617.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829419
Molecular FormulaC29H33F6N3O5
Molecular Weight617.59 g/mol
Exact Mass617.23
IUPAC NameN-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N3O.2C2HF3O2/c29-24(27-17-19-7-8-19)14-21-15-25(23-6-2-1-5-22(21)23)9-12-28(13-10-25)18-20-4-3-11-26-16-20;2*3-2(4,5)1(6)7/h1-6,11,16,19,21H,7-10,12-15,17-18H2,(H,27,29);2*(H,6,7)
InChIKeyAOPYKKUGQWDSPK-UHFFFAOYSA-N
XLogP5.29
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-2-[(1R)-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375811
N-cyclobutyl-2-[(1S)-1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375892
N-(cyclopropylmethyl)-2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375802
N-[2-(dimethylamino)ethyl]-2-[(1R)-1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97376005
N-[2-(dimethylamino)ethyl]-2-[(1S)-1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97376004
N-(cyclopropylmethyl)-2-[1'-(cyclopropylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131645925
N-(cyclopropylmethyl)-2-[(1R)-1'-(pyridin-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375807
N-(cyclopropylmethyl)-2-[(4R)-1'-(pyridin-3-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376225
N-(cyclopropylmethyl)-2-[(1R)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375799
N-(cyclopropylmethyl)-2-[1'-(pyrazine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131651674
N-methyl-2-[1'-(pyridine-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155843975
N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155837322

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155829419) is N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AOPYKKUGQWDSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O.2C2HF3O2/c29-24(27-17-19-7-8-19)14-21-15-25(23-6-2-1-5-22(21)23)9-12-28(13-10-25)18-20-4-3-11-26-16-20;2*3-2(4,5)1(6)7/h1-6,11,16,19,21H,7-10,12-15,17-18H2,(H,27,29);2*(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).