[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone

C31H37F3N2O3 — CID 46892323

IUPAC[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C31H37F3N2O3/c1-38-28-8-4-6-24-23(28)17-39-19-30(24)18-35-16-25(30)29(37)36-14-11-21(22-5-2-3-7-26(22)32)15-27(36)20-9-12-31(33,34)13-10-20/h2-8,20-21,25,27,35H,9-19H2,1H3/t21-,25+,27+,30-/m1/s1
InChIKeyUQCDBGXICWIOBP-SZYSMEAISA-N
MW542.64 g/mol
LogP5.42
Rot. Bonds4

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892323) has the molecular formula C31H37F3N2O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892323
Molecular FormulaC31H37F3N2O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C31H37F3N2O3/c1-38-28-8-4-6-24-23(28)17-39-19-30(24)18-35-16-25(30)29(37)36-14-11-21(22-5-2-3-7-26(22)32)15-27(36)20-9-12-31(33,34)13-10-20/h2-8,20-21,25,27,35H,9-19H2,1H3/t21-,25+,27+,30-/m1/s1
InChIKeyUQCDBGXICWIOBP-SZYSMEAISA-N
XLogP5.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892323) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone is COc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1.
What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is UQCDBGXICWIOBP-SZYSMEAISA-N. The full InChI is InChI=1S/C31H37F3N2O3/c1-38-28-8-4-6-24-23(28)17-39-19-30(24)18-35-16-25(30)29(37)36-14-11-21(22-5-2-3-7-26(22)32)15-27(36)20-9-12-31(33,34)13-10-20/h2-8,20-21,25,27,35H,9-19H2,1H3/t21-,25+,27+,30-/m1/s1.
What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 542.64 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).