(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide

C26H33ClN2O2 — CID 125064652

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c2ccccc2O1
InChIInChI=1S/C26H33ClN2O2/c1-3-26(4-2)16-23(21-12-6-8-14-24(21)31-26)28-25(30)20-11-9-15-29(18-20)17-19-10-5-7-13-22(19)27/h5-8,10,12-14,20,23H,3-4,9,11,15-18H2,1-2H3,(H,28,30)/t20-,23+/m0/s1
InChIKeyQSSYGAMKRJMJQA-NZQKXSOJSA-N
MW441.02 g/mol
LogP5.75
Rot. Bonds6

About (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide (PubChem CID 125064652) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
PubChem CID125064652
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c2ccccc2O1
InChIInChI=1S/C26H33ClN2O2/c1-3-26(4-2)16-23(21-12-6-8-14-24(21)31-26)28-25(30)20-11-9-15-29(18-20)17-19-10-5-7-13-22(19)27/h5-8,10,12-14,20,23H,3-4,9,11,15-18H2,1-2H3,(H,28,30)/t20-,23+/m0/s1
InChIKeyQSSYGAMKRJMJQA-NZQKXSOJSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668303
(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133161396
(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052234
(3S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052232
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490
(3R)-1-[(2-chlorophenyl)methyl]-N-(2,4-dimethylpentan-3-yl)piperidine-3-carboxamide
CID 93491358
(3R)-N-benzhydryl-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 38102879

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide (CID 125064652) is (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide is CCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c2ccccc2O1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
The InChIKey is QSSYGAMKRJMJQA-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H33ClN2O2/c1-3-26(4-2)16-23(21-12-6-8-14-24(21)31-26)28-25(30)20-11-9-15-29(18-20)17-19-10-5-7-13-22(19)27/h5-8,10,12-14,20,23H,3-4,9,11,15-18H2,1-2H3,(H,28,30)/t20-,23+/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide has a molecular weight of 441.02 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 125064652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).