(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine

C41H42F2N2O2 — CID 68557914

IUPAC(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
SMILESFc1cc(F)cc(CC([C@H](OCc2ccccc2)[C@@H]2COCCN2Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C41H42F2N2O2/c42-37-23-36(24-38(43)26-37)25-39(45(28-33-15-7-2-8-16-33)29-34-17-9-3-10-18-34)41(47-30-35-19-11-4-12-20-35)40-31-46-22-21-44(40)27-32-13-5-1-6-14-32/h1-20,23-24,26,39-41H,21-22,25,27-31H2/t39?,40-,41-/m0/s1
InChIKeyAVUPKNWUOFIMIE-YHASFJITSA-N
MW632.80 g/mol
LogP8.06
Rot. Bonds14

About (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine

(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine (PubChem CID 68557914) has the molecular formula C41H42F2N2O2 and a molecular weight of 632.80 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
PubChem CID68557914
Molecular FormulaC41H42F2N2O2
Molecular Weight632.80 g/mol
Exact Mass632.32
IUPAC Name(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
SMILESFc1cc(F)cc(CC([C@H](OCc2ccccc2)[C@@H]2COCCN2Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C41H42F2N2O2/c42-37-23-36(24-38(43)26-37)25-39(45(28-33-15-7-2-8-16-33)29-34-17-9-3-10-18-34)41(47-30-35-19-11-4-12-20-35)40-31-46-22-21-44(40)27-32-13-5-1-6-14-32/h1-20,23-24,26,39-41H,21-22,25,27-31H2/t39?,40-,41-/m0/s1
InChIKeyAVUPKNWUOFIMIE-YHASFJITSA-N
XLogP8.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine (CID 68557914) is (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine is Fc1cc(F)cc(CC([C@H](OCc2ccccc2)[C@@H]2COCCN2Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine?
The InChIKey is AVUPKNWUOFIMIE-YHASFJITSA-N. The full InChI is InChI=1S/C41H42F2N2O2/c42-37-23-36(24-38(43)26-37)25-39(45(28-33-15-7-2-8-16-33)29-34-17-9-3-10-18-34)41(47-30-35-19-11-4-12-20-35)40-31-46-22-21-44(40)27-32-13-5-1-6-14-32/h1-20,23-24,26,39-41H,21-22,25,27-31H2/t39?,40-,41-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine?
(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine has a molecular weight of 632.80 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine is sourced from PubChem (CID 68557914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).