2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid

C27H27F3N4O4 — CID 155865896

IUPAC2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)NC1CC2(CCN(c3ncccn3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N4O2.C2HF3O2/c30-23(17-19-7-2-1-3-8-19)28-21-18-25(31-22-10-5-4-9-20(21)22)11-15-29(16-12-25)24-26-13-6-14-27-24;3-2(4,5)1(6)7/h1-10,13-14,21H,11-12,15-18H2,(H,28,30);(H,6,7)
InChIKeyGLNMRVQSENEJFC-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.33
Rot. Bonds4

About 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid

2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155865896) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155865896
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)NC1CC2(CCN(c3ncccn3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N4O2.C2HF3O2/c30-23(17-19-7-2-1-3-8-19)28-21-18-25(31-22-10-5-4-9-20(21)22)11-15-29(16-12-25)24-26-13-6-14-27-24;3-2(4,5)1(6)7/h1-10,13-14,21H,11-12,15-18H2,(H,28,30);(H,6,7)
InChIKeyGLNMRVQSENEJFC-UHFFFAOYSA-N
XLogP4.33
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1'-(2-fluoroethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 118743999
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
N-(1'-acetylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842764
N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
(4R)-N-pyridin-3-yl-1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 97400983
2-(4-ethylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133224868
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
3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
CID 166262470
2-(8-methylimidazo[1,2-a]pyridin-2-yl)-N-spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ylacetamide;2,2,2-trifluoroacetic acid
CID 166261689
N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 112821163
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 155865896) is 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)NC1CC2(CCN(c3ncccn3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLNMRVQSENEJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C2HF3O2/c30-23(17-19-7-2-1-3-8-19)28-21-18-25(31-22-10-5-4-9-20(21)22)11-15-29(16-12-25)24-26-13-6-14-27-24;3-2(4,5)1(6)7/h1-10,13-14,21H,11-12,15-18H2,(H,28,30);(H,6,7).
What are the key properties of 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid?
2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.53 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).