(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C25H31FN2O4S — CID 100668303

IUPAC(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1
InChIInChI=1S/C25H31FN2O4S/c1-3-25(4-2)16-22(21-9-5-6-10-23(21)32-25)27-24(29)18-8-7-15-28(17-18)33(30,31)20-13-11-19(26)12-14-20/h5-6,9-14,18,22H,3-4,7-8,15-17H2,1-2H3,(H,27,29)/t18-,22-/m1/s1
InChIKeyNBKCYLSVFLJFQW-XMSQKQJNSA-N
MW474.60 g/mol
LogP4.43
Rot. Bonds6

About (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100668303) has the molecular formula C25H31FN2O4S and a molecular weight of 474.60 g/mol. Its IUPAC name is (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100668303
Molecular FormulaC25H31FN2O4S
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC Name(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1
InChIInChI=1S/C25H31FN2O4S/c1-3-25(4-2)16-22(21-9-5-6-10-23(21)32-25)27-24(29)18-8-7-15-28(17-18)33(30,31)20-13-11-19(26)12-14-20/h5-6,9-14,18,22H,3-4,7-8,15-17H2,1-2H3,(H,27,29)/t18-,22-/m1/s1
InChIKeyNBKCYLSVFLJFQW-XMSQKQJNSA-N
XLogP4.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
(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
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100671166
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652563
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077453
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077452
1-(4-methylphenyl)sulfonyl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167945
(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042763
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
1-(benzenesulfonyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167722
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide
CID 100760698

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 100668303) is (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1.
What is the InChIKey of (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NBKCYLSVFLJFQW-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H31FN2O4S/c1-3-25(4-2)16-22(21-9-5-6-10-23(21)32-25)27-24(29)18-8-7-15-28(17-18)33(30,31)20-13-11-19(26)12-14-20/h5-6,9-14,18,22H,3-4,7-8,15-17H2,1-2H3,(H,27,29)/t18-,22-/m1/s1.
What are the key properties of (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100668303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).