1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide

C27H32ClFN2O2 — CID 133189708

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide
SMILESO=C(NC1CC2(CCCCC2)Oc2ccccc21)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H32ClFN2O2/c28-21-9-8-20(23(29)16-21)18-31-14-10-19(11-15-31)26(32)30-24-17-27(12-4-1-5-13-27)33-25-7-3-2-6-22(24)25/h2-3,6-9,16,19,24H,1,4-5,10-15,17-18H2,(H,30,32)
InChIKeyKQUPGNRAFREFRB-UHFFFAOYSA-N
MW471.02 g/mol
LogP6.03
Rot. Bonds4

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide (PubChem CID 133189708) has the molecular formula C27H32ClFN2O2 and a molecular weight of 471.02 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide
PubChem CID133189708
Molecular FormulaC27H32ClFN2O2
Molecular Weight471.02 g/mol
Exact Mass470.21
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide
SMILESO=C(NC1CC2(CCCCC2)Oc2ccccc21)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H32ClFN2O2/c28-21-9-8-20(23(29)16-21)18-31-14-10-19(11-15-31)26(32)30-24-17-27(12-4-1-5-13-27)33-25-7-3-2-6-22(24)25/h2-3,6-9,16,19,24H,1,4-5,10-15,17-18H2,(H,30,32)
InChIKeyKQUPGNRAFREFRB-UHFFFAOYSA-N
XLogP6.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133162770
1-[(2,6-dichlorophenyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94023331
3-(2,4-dichlorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
CID 133225052
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
2-(2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133166982
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775465
1-[(4-chloro-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 100684761
2-(4-chloro-2-fluorophenyl)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158321
1-(benzenesulfonyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167722
1-[(2-fluorophenyl)methyl]-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013919
1-[(2-fluorophenyl)methyl]-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013920

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide (CID 133189708) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide is O=C(NC1CC2(CCCCC2)Oc2ccccc21)C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide?
The InChIKey is KQUPGNRAFREFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O2/c28-21-9-8-20(23(29)16-21)18-31-14-10-19(11-15-31)26(32)30-24-17-27(12-4-1-5-13-27)33-25-7-3-2-6-22(24)25/h2-3,6-9,16,19,24H,1,4-5,10-15,17-18H2,(H,30,32).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide has a molecular weight of 471.02 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-4-carboxamide is sourced from PubChem (CID 133189708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).