N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C26H25F9N4O4 — CID 56588029

IUPACN-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F6N4O2.C2HF3O2/c25-23(26,27)16-6-7-19(24(28,29)30)18(14-16)20(35)31-10-13-33-11-8-22(9-12-33)21(36)32-15-34(22)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,14H,8-13,15H2,(H,31,35)(H,32,36);(H,6,7)
InChIKeyZNRLWKJBGTZMHF-UHFFFAOYSA-N
MW628.49 g/mol
LogP4.52
Rot. Bonds5

About N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 56588029) has the molecular formula C26H25F9N4O4 and a molecular weight of 628.49 g/mol. Its IUPAC name is N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID56588029
Molecular FormulaC26H25F9N4O4
Molecular Weight628.49 g/mol
Exact Mass628.17
IUPAC NameN-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F6N4O2.C2HF3O2/c25-23(26,27)16-6-7-19(24(28,29)30)18(14-16)20(35)31-10-13-33-11-8-22(9-12-33)21(36)32-15-34(22)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,14H,8-13,15H2,(H,31,35)(H,32,36);(H,6,7)
InChIKeyZNRLWKJBGTZMHF-UHFFFAOYSA-N
XLogP4.52
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 53470020
2,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 56593077
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990
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
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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]thiophene-2-carboxamide
CID 21428867
4-fluoro-2-methoxy-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428983
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]quinoxaline-2-carboxamide
CID 44591933
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-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46939675
2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428852
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 56588029) is N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZNRLWKJBGTZMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O2.C2HF3O2/c25-23(26,27)16-6-7-19(24(28,29)30)18(14-16)20(35)31-10-13-33-11-8-22(9-12-33)21(36)32-15-34(22)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,14H,8-13,15H2,(H,31,35)(H,32,36);(H,6,7).
What are the key properties of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56588029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).