1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

C27H33F3N2O4 — CID 155830944

IUPAC1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)C(=O)c1ccc2c(c1)C1(CCO2)CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O2.C2HF3O2/c1-19(2)26(3)24(28)21-9-10-23-22(17-21)25(13-16-29-23)11-14-27(15-12-25)18-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,17,19H,11-16,18H2,1-3H3;(H,6,7)
InChIKeyWFCSAXMNMAJCBZ-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.12
Rot. Bonds4

About 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155830944) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155830944
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)C(=O)c1ccc2c(c1)C1(CCO2)CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O2.C2HF3O2/c1-19(2)26(3)24(28)21-9-10-23-22(17-21)25(13-16-29-23)11-14-27(15-12-25)18-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,17,19H,11-16,18H2,1-3H3;(H,6,7)
InChIKeyWFCSAXMNMAJCBZ-UHFFFAOYSA-N
XLogP5.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1'-propan-2-yl-N-propylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155865490
N-(2-methylpropyl)-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155864368
N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831004
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
N-propan-2-ylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-carboxamide
CID 175740103
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
N-(1-benzyl-4-cyanopiperidin-4-yl)-N-methylbenzamide
CID 54088114
1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155841213
4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
CID 68967376
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 67901829
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155830944) is 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N(C)C(=O)c1ccc2c(c1)C1(CCO2)CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFCSAXMNMAJCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C2HF3O2/c1-19(2)26(3)24(28)21-9-10-23-22(17-21)25(13-16-29-23)11-14-27(15-12-25)18-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,17,19H,11-16,18H2,1-3H3;(H,6,7).
What are the key properties of 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.57 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-N-methyl-N-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).