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

C32H37F4N3O — CID 70801055

IUPAC(3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine
SMILESFc1ccc(CCN2CC[C@H](NC[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)C2)cc1
InChIInChI=1S/C32H37F4N3O/c33-24-9-6-21(7-10-24)14-16-39-17-15-25(20-39)37-19-26-11-12-27-30(22-4-2-1-3-5-22)38-29-13-8-23(32(34,35)36)18-28(29)31(27)40-26/h1-4,6-10,13,18,22,25-27,30-31,37-38H,5,11-12,14-17,19-20H2/t22?,25-,26+,27-,30-,31-/m0/s1
InChIKeyBXLBGVHRBUNTIJ-CLVPTDFKSA-N
MW555.66 g/mol
LogP6.51
Rot. Bonds7

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

(3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine (PubChem CID 70801055) has the molecular formula C32H37F4N3O and a molecular weight of 555.66 g/mol. Its IUPAC name is (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine
PubChem CID70801055
Molecular FormulaC32H37F4N3O
Molecular Weight555.66 g/mol
Exact Mass555.29
IUPAC Name(3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine
SMILESFc1ccc(CCN2CC[C@H](NC[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)C2)cc1
InChIInChI=1S/C32H37F4N3O/c33-24-9-6-21(7-10-24)14-16-39-17-15-25(20-39)37-19-26-11-12-27-30(22-4-2-1-3-5-22)38-29-13-8-23(32(34,35)36)18-28(29)31(27)40-26/h1-4,6-10,13,18,22,25-27,30-31,37-38H,5,11-12,14-17,19-20H2/t22?,25-,26+,27-,30-,31-/m0/s1
InChIKeyBXLBGVHRBUNTIJ-CLVPTDFKSA-N
XLogP6.51
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine (CID 70801055) is (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine is Fc1ccc(CCN2CC[C@H](NC[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)C2)cc1.
What is the InChIKey of (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine?
The InChIKey is BXLBGVHRBUNTIJ-CLVPTDFKSA-N. The full InChI is InChI=1S/C32H37F4N3O/c33-24-9-6-21(7-10-24)14-16-39-17-15-25(20-39)37-19-26-11-12-27-30(22-4-2-1-3-5-22)38-29-13-8-23(32(34,35)36)18-28(29)31(27)40-26/h1-4,6-10,13,18,22,25-27,30-31,37-38H,5,11-12,14-17,19-20H2/t22?,25-,26+,27-,30-,31-/m0/s1.
What are the key properties of (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine?
(3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine has a molecular weight of 555.66 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 70801055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).