(3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine

C31H34F3N3O — CID 59778024

IUPAC(3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C31H34F3N3O/c32-31(33,34)23-11-14-28-27(17-23)30-26(29(36-28)22-9-5-2-6-10-22)13-12-25(38-30)18-35-24-15-16-37(20-24)19-21-7-3-1-4-8-21/h1-11,14,17,24-26,29-30,35-36H,12-13,15-16,18-20H2/t24-,25+,26-,29-,30-/m0/s1
InChIKeyMMGCXUIFXDMJGG-GJDJGZIVSA-N
MW521.63 g/mol
LogP6.57
Rot. Bonds6

About (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine

(3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine (PubChem CID 59778024) has the molecular formula C31H34F3N3O and a molecular weight of 521.63 g/mol. Its IUPAC name is (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine
PubChem CID59778024
Molecular FormulaC31H34F3N3O
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name(3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C31H34F3N3O/c32-31(33,34)23-11-14-28-27(17-23)30-26(29(36-28)22-9-5-2-6-10-22)13-12-25(38-30)18-35-24-15-16-37(20-24)19-21-7-3-1-4-8-21/h1-11,14,17,24-26,29-30,35-36H,12-13,15-16,18-20H2/t24-,25+,26-,29-,30-/m0/s1
InChIKeyMMGCXUIFXDMJGG-GJDJGZIVSA-N
XLogP6.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine?
The IUPAC name of (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine (CID 59778024) is (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine?
The InChIKey is MMGCXUIFXDMJGG-GJDJGZIVSA-N. The full InChI is InChI=1S/C31H34F3N3O/c32-31(33,34)23-11-14-28-27(17-23)30-26(29(36-28)22-9-5-2-6-10-22)13-12-25(38-30)18-35-24-15-16-37(20-24)19-21-7-3-1-4-8-21/h1-11,14,17,24-26,29-30,35-36H,12-13,15-16,18-20H2/t24-,25+,26-,29-,30-/m0/s1.
What are the key properties of (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine?
(3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine has a molecular weight of 521.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-benzylpyrrolidin-3-amine is sourced from PubChem (CID 59778024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).