N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 155828279

IUPACN-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(CCc1ccccc1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20(18-6-7-18)22-19-16-25-15-11-21(19)9-13-23(14-10-21)12-8-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,18-19H,6-16H2,(H,22,24);(H,6,7)
InChIKeyNGCLTNAYZVMTSF-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.26
Rot. Bonds5

About N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828279) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828279
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC NameN-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(CCc1ccccc1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20(18-6-7-18)22-19-16-25-15-11-21(19)9-13-23(14-10-21)12-8-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,18-19H,6-16H2,(H,22,24);(H,6,7)
InChIKeyNGCLTNAYZVMTSF-UHFFFAOYSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(Cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745129
1-[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745265
(2R,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021475
(4R,4aS,8aR)-N-cyclopropyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022045
(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022280
N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 127024034
N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885285
N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 154890916
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155823777
2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155824355
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155826560
(2S,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827303

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 155828279) is N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC1COCCC12CCN(CCc1ccccc1)CC2)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NGCLTNAYZVMTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c24-20(18-6-7-18)22-19-16-25-15-11-21(19)9-13-23(14-10-21)12-8-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,18-19H,6-16H2,(H,22,24);(H,6,7).
What are the key properties of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).