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

C29H35F6N3O6 — CID 155825351

IUPACN,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)CC1CC2(CCN(Cc3ccccn3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O2.2C2HF3O2/c1-3-28(4-2)24(29)17-20-18-25(30-23-11-6-5-10-22(20)23)12-15-27(16-13-25)19-21-9-7-8-14-26-21;2*3-2(4,5)1(6)7/h5-11,14,20H,3-4,12-13,15-19H2,1-2H3;2*(H,6,7)
InChIKeyBPQCTCZYKHLDHZ-UHFFFAOYSA-N
MW635.60 g/mol
LogP5.51
Rot. Bonds6

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

N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825351) has the molecular formula C29H35F6N3O6 and a molecular weight of 635.60 g/mol. Its IUPAC name is N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825351
Molecular FormulaC29H35F6N3O6
Molecular Weight635.60 g/mol
Exact Mass635.24
IUPAC NameN,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)CC1CC2(CCN(Cc3ccccn3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O2.2C2HF3O2/c1-3-28(4-2)24(29)17-20-18-25(30-23-11-6-5-10-22(20)23)12-15-27(16-13-25)19-21-9-7-8-14-26-21;2*3-2(4,5)1(6)7/h5-11,14,20H,3-4,12-13,15-19H2,1-2H3;2*(H,6,7)
InChIKeyBPQCTCZYKHLDHZ-UHFFFAOYSA-N
XLogP5.51
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[(4S)-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376595
N,N-diethyl-2-[(4R)-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376596
N-methyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847773
N-methyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131652450
N-propan-2-yl-2-[(4R)-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376445
2-[(4R)-1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-diethylacetamide
CID 97376614
N-(cyclopropylmethyl)-2-[(4S)-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376222
2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155825340
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
N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847565
N,N-dimethyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131639689
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155825351) is N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C(=O)CC1CC2(CCN(Cc3ccccn3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BPQCTCZYKHLDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.2C2HF3O2/c1-3-28(4-2)24(29)17-20-18-25(30-23-11-6-5-10-22(20)23)12-15-27(16-13-25)19-21-9-7-8-14-26-21;2*3-2(4,5)1(6)7/h5-11,14,20H,3-4,12-13,15-19H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 635.60 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).