1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

C24H29F3N4O5 — CID 171705435

IUPAC1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC2(CC1)OC(C(=O)Nc1ccccc1)Cn1ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3.C2HF3O2/c1-16(2)14-19(27)25-11-8-22(9-12-25)21-23-10-13-26(21)15-18(29-22)20(28)24-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,10,13,16,18H,8-9,11-12,14-15H2,1-2H3,(H,24,28);(H,6,7)
InChIKeyPKLTYJVIDRISSG-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.42
Rot. Bonds4

About 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171705435) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171705435
Molecular FormulaC24H29F3N4O5
Molecular Weight510.51 g/mol
Exact Mass510.21
IUPAC Name1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC2(CC1)OC(C(=O)Nc1ccccc1)Cn1ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3.C2HF3O2/c1-16(2)14-19(27)25-11-8-22(9-12-25)21-23-10-13-26(21)15-18(29-22)20(28)24-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,10,13,16,18H,8-9,11-12,14-15H2,1-2H3,(H,24,28);(H,6,7)
InChIKeyPKLTYJVIDRISSG-UHFFFAOYSA-N
XLogP3.42
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 171705435) is 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1CCC2(CC1)OC(C(=O)Nc1ccccc1)Cn1ccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PKLTYJVIDRISSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C2HF3O2/c1-16(2)14-19(27)25-11-8-22(9-12-25)21-23-10-13-26(21)15-18(29-22)20(28)24-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,10,13,16,18H,8-9,11-12,14-15H2,1-2H3,(H,24,28);(H,6,7).
What are the key properties of 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171705435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).