4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde

C25H30F2N2O2 — CID 143841877

IUPAC4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde
SMILESC=O.CNc1c(F)cc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C24H28F2N2O.CH2O/c1-27-23-20(25)14-18(15-21(23)26)16-5-6-22-17(13-16)7-8-24(29-22)9-11-28(12-10-24)19-3-2-4-19;1-2/h5-6,13-15,19,27H,2-4,7-12H2,1H3;1H2
InChIKeyCRASTIONIKESCE-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.20
Rot. Bonds3

About 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde

4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde (PubChem CID 143841877) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde
PubChem CID143841877
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde
SMILESC=O.CNc1c(F)cc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C24H28F2N2O.CH2O/c1-27-23-20(25)14-18(15-21(23)26)16-5-6-22-17(13-16)7-8-24(29-22)9-11-28(12-10-24)19-3-2-4-19;1-2/h5-6,13-15,19,27H,2-4,7-12H2,1H3;1H2
InChIKeyCRASTIONIKESCE-UHFFFAOYSA-N
XLogP5.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 58199013
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide
CID 163467068
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(oxan-4-yl)benzamide
CID 58199268
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylbenzamide
CID 58199503
5-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-4-methyl-1H-pyridin-2-one
CID 58198913
N-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-ethylacetamide
CID 143841918
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 58199130
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 58198928
1'-cyclobutyl-6-pyridin-4-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 58199129
1'-cyclobutyl-6-piperidin-4-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 58198985
1-(1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)-N,N-dimethylmethanamine
CID 66821868
2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine
CID 143841855

Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde?
The IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde (CID 143841877) is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde.
What is the SMILES notation for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde?
The canonical SMILES for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde is C=O.CNc1c(F)cc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F.
What is the InChIKey of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde?
The InChIKey is CRASTIONIKESCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O.CH2O/c1-27-23-20(25)14-18(15-21(23)26)16-5-6-22-17(13-16)7-8-24(29-22)9-11-28(12-10-24)19-3-2-4-19;1-2/h5-6,13-15,19,27H,2-4,7-12H2,1H3;1H2.
What are the key properties of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde?
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde has a molecular weight of 428.52 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde is sourced from PubChem (CID 143841877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).