[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

C26H31F3N4O — CID 46891931

IUPAC[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESCc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C26H31F3N4O/c1-17-7-8-21-23(32-17)14-31-16-25(21)15-30-13-22(25)24(34)33-10-9-19(18-5-3-2-4-6-18)11-20(33)12-26(27,28)29/h2-8,19-20,22,30-31H,9-16H2,1H3/t19-,20+,22+,25-/m1/s1
InChIKeySYVXMMWLBSOQBX-QIRSKFFZSA-N
MW472.56 g/mol
LogP3.68
Rot. Bonds3

About [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (PubChem CID 46891931) has the molecular formula C26H31F3N4O and a molecular weight of 472.56 g/mol. Its IUPAC name is [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
PubChem CID46891931
Molecular FormulaC26H31F3N4O
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESCc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C26H31F3N4O/c1-17-7-8-21-23(32-17)14-31-16-25(21)15-30-13-22(25)24(34)33-10-9-19(18-5-3-2-4-6-18)11-20(33)12-26(27,28)29/h2-8,19-20,22,30-31H,9-16H2,1H3/t19-,20+,22+,25-/m1/s1
InChIKeySYVXMMWLBSOQBX-QIRSKFFZSA-N
XLogP3.68
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (CID 46891931) is [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is Cc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.
What is the InChIKey of [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The InChIKey is SYVXMMWLBSOQBX-QIRSKFFZSA-N. The full InChI is InChI=1S/C26H31F3N4O/c1-17-7-8-21-23(32-17)14-31-16-25(21)15-30-13-22(25)24(34)33-10-9-19(18-5-3-2-4-6-18)11-20(33)12-26(27,28)29/h2-8,19-20,22,30-31H,9-16H2,1H3/t19-,20+,22+,25-/m1/s1.
What are the key properties of [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone has a molecular weight of 472.56 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46891931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).