N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H31F6N3O5 — CID 53482004

IUPACN-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCC2(CC1)CNCc1ccccc12)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O.2C2HF3O2/c30-25(22-10-9-20-5-1-2-6-21(20)17-22)28-13-16-29-14-11-26(12-15-29)19-27-18-23-7-3-4-8-24(23)26;2*3-2(4,5)1(6)7/h1-10,17,27H,11-16,18-19H2,(H,28,30);2*(H,6,7)
InChIKeyADPVELRASULJSG-UHFFFAOYSA-N
MW627.58 g/mol
LogP4.97
Rot. Bonds4

About N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53482004) has the molecular formula C30H31F6N3O5 and a molecular weight of 627.58 g/mol. Its IUPAC name is N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID53482004
Molecular FormulaC30H31F6N3O5
Molecular Weight627.58 g/mol
Exact Mass627.22
IUPAC NameN-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCC2(CC1)CNCc1ccccc12)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O.2C2HF3O2/c30-25(22-10-9-20-5-1-2-6-21(20)17-22)28-13-16-29-14-11-26(12-15-29)19-27-18-23-7-3-4-8-24(23)26;2*3-2(4,5)1(6)7/h1-10,17,27H,11-16,18-19H2,(H,28,30);2*(H,6,7)
InChIKeyADPVELRASULJSG-UHFFFAOYSA-N
XLogP4.97
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.58
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide
CID 53470069
N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 50902618
N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46939578
N-[2-[1-(2-fluoro-4-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 73099340
N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 73099472
trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470096
N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998667
4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
CID 53470030
2,2-diphenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)acetamide
CID 58685219
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]naphthalene-2-carboxamide;hydrochloride
CID 119393815
N-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 124761014

Frequently Asked Questions

What is the IUPAC name of N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 53482004) is N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCC2(CC1)CNCc1ccccc12)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ADPVELRASULJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O.2C2HF3O2/c30-25(22-10-9-20-5-1-2-6-21(20)17-22)28-13-16-29-14-11-26(12-15-29)19-27-18-23-7-3-4-8-24(23)26;2*3-2(4,5)1(6)7/h1-10,17,27H,11-16,18-19H2,(H,28,30);2*(H,6,7).
What are the key properties of N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 627.58 g/mol, XLogP of 4.97, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53482004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).