[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone

C32H42FN3O — CID 58549093

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone
SMILESC[C@H]1Cc2cccc(F)c2[C@@]2(CNC[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)CN1
InChIInChI=1S/C32H42FN3O/c1-22-17-26-13-8-14-28(33)30(26)32(21-35-22)20-34-19-27(32)31(37)36-16-15-25(23-9-4-2-5-10-23)18-29(36)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,22,24-25,27,29,34-35H,3,6-7,11-12,15-21H2,1H3/t22-,25+,27-,29-,32-/m0/s1
InChIKeyQPFFROCXOPAKJT-SBSYGKIUSA-N
MW503.71 g/mol
LogP5.17
Rot. Bonds3

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58549093) has the molecular formula C32H42FN3O and a molecular weight of 503.71 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone
PubChem CID58549093
Molecular FormulaC32H42FN3O
Molecular Weight503.71 g/mol
Exact Mass503.33
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone
SMILESC[C@H]1Cc2cccc(F)c2[C@@]2(CNC[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)CN1
InChIInChI=1S/C32H42FN3O/c1-22-17-26-13-8-14-28(33)30(26)32(21-35-22)20-34-19-27(32)31(37)36-16-15-25(23-9-4-2-5-10-23)18-29(36)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,22,24-25,27,29,34-35H,3,6-7,11-12,15-21H2,1H3/t22-,25+,27-,29-,32-/m0/s1
InChIKeyQPFFROCXOPAKJT-SBSYGKIUSA-N
XLogP5.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5S)-2,8-dimethylspiro[6,7,8,9-tetrahydropyrido[2,3-d]azepine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549125
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819688
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549092
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58548965
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone
CID 46893080
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride
CID 46893079
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549677
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819578
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(methylaminomethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549077
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58548951
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549420

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone (CID 58549093) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone is C[C@H]1Cc2cccc(F)c2[C@@]2(CNC[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)CN1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is QPFFROCXOPAKJT-SBSYGKIUSA-N. The full InChI is InChI=1S/C32H42FN3O/c1-22-17-26-13-8-14-28(33)30(26)32(21-35-22)20-34-19-27(32)31(37)36-16-15-25(23-9-4-2-5-10-23)18-29(36)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,22,24-25,27,29,34-35H,3,6-7,11-12,15-21H2,1H3/t22-,25+,27-,29-,32-/m0/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 503.71 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58549093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).