[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone

C31H40F2N2O2 — CID 58549707

IUPAC[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2F)CCN1C(=O)[C@@H]1CNC[C@]12CCCc1c(OC)ccc(F)c12
InChIInChI=1S/C31H40F2N2O2/c1-4-20(5-2)27-17-21(22-9-6-7-11-25(22)32)14-16-35(27)30(36)24-18-34-19-31(24)15-8-10-23-28(37-3)13-12-26(33)29(23)31/h6-7,9,11-13,20-21,24,27,34H,4-5,8,10,14-19H2,1-3H3/t21-,24+,27+,31-/m1/s1
InChIKeyQPNOKRBYMCDPHZ-IZUVBJGOSA-N
MW510.67 g/mol
LogP5.98
Rot. Bonds6

About [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone

[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone (PubChem CID 58549707) has the molecular formula C31H40F2N2O2 and a molecular weight of 510.67 g/mol. Its IUPAC name is [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
PubChem CID58549707
Molecular FormulaC31H40F2N2O2
Molecular Weight510.67 g/mol
Exact Mass510.31
IUPAC Name[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2F)CCN1C(=O)[C@@H]1CNC[C@]12CCCc1c(OC)ccc(F)c12
InChIInChI=1S/C31H40F2N2O2/c1-4-20(5-2)27-17-21(22-9-6-7-11-25(22)32)14-16-35(27)30(36)24-18-34-19-31(24)15-8-10-23-28(37-3)13-12-26(33)29(23)31/h6-7,9,11-13,20-21,24,27,34H,4-5,8,10,14-19H2,1-3H3/t21-,24+,27+,31-/m1/s1
InChIKeyQPNOKRBYMCDPHZ-IZUVBJGOSA-N
XLogP5.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
CID 58549706
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819688
[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 58549142
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123886829
[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 162244661
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123515278
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160854106
[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 90752911
[(2S,4R)-2-cyclohexyl-4-(2-methylphenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549532
[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 91403296
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46892066

Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone?
The IUPAC name of [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone (CID 58549707) is [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone is CCC(CC)[C@@H]1C[C@H](c2ccccc2F)CCN1C(=O)[C@@H]1CNC[C@]12CCCc1c(OC)ccc(F)c12.
What is the InChIKey of [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone?
The InChIKey is QPNOKRBYMCDPHZ-IZUVBJGOSA-N. The full InChI is InChI=1S/C31H40F2N2O2/c1-4-20(5-2)27-17-21(22-9-6-7-11-25(22)32)14-16-35(27)30(36)24-18-34-19-31(24)15-8-10-23-28(37-3)13-12-26(33)29(23)31/h6-7,9,11-13,20-21,24,27,34H,4-5,8,10,14-19H2,1-3H3/t21-,24+,27+,31-/m1/s1.
What are the key properties of [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone?
[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone has a molecular weight of 510.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).