[(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

C31H41F2N2O2+ — CID 58549706

IUPAC[(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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2F)CCN1C(=O)[C@@H]1C[NH2+]C[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/p+1/t21-,24+,27+,31-/m1/s1
InChIKeyQPNOKRBYMCDPHZ-IZUVBJGOSA-O
MW511.68 g/mol
LogP4.95
Rot. Bonds6

About [(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

[(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 (PubChem CID 58549706) has the molecular formula C31H41F2N2O2+ and a molecular weight of 511.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58549706
Molecular FormulaC31H41F2N2O2+
Molecular Weight511.68 g/mol
Exact Mass511.31
IUPAC Name[(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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2F)CCN1C(=O)[C@@H]1C[NH2+]C[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/p+1/t21-,24+,27+,31-/m1/s1
InChIKeyQPNOKRBYMCDPHZ-IZUVBJGOSA-O
XLogP4.95
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(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
[(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,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
[(3'S,4R)-8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160662714
(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,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride
CID 161146348
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
CID 161349417
[(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
methyl (4'S,7S)-2-chloro-4'-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidine-1-carbonyl]spiro[4,6-dihydro-[1,3]thiazolo[4,5-c]pyridin-3-ium-7,3'-pyrrolidin-1-ium]-5-carboxylate
CID 58549654
[(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
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(CC)[C@@H]1C[C@H](c2ccccc2F)CCN1C(=O)[C@@H]1C[NH2+]C[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'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone?
The InChIKey is QPNOKRBYMCDPHZ-IZUVBJGOSA-O. 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/p+1/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'-pyrrolidin-1-ium]-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'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone has a molecular weight of 511.68 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).