(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol

C42H46F2N2O4 — CID 68562059

IUPAC(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol
SMILESOC[C@@H](NCC(O)COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H46F2N2O4/c43-37-21-36(22-38(44)24-37)23-41(46(26-32-13-5-1-6-14-32)27-33-15-7-2-8-16-33)42(50-30-35-19-11-4-12-20-35)40(28-47)45-25-39(48)31-49-29-34-17-9-3-10-18-34/h1-22,24,39-42,45,47-48H,23,25-31H2/t39?,40-,41+,42-/m1/s1
InChIKeyKTUSADJKDXRYGE-OHMWMVFQSA-N
MW680.84 g/mol
LogP6.69
Rot. Bonds20

About (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol

(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol (PubChem CID 68562059) has the molecular formula C42H46F2N2O4 and a molecular weight of 680.84 g/mol. Its IUPAC name is (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol.

Molecular Properties

Compound Name(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol
PubChem CID68562059
Molecular FormulaC42H46F2N2O4
Molecular Weight680.84 g/mol
Exact Mass680.34
IUPAC Name(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol
SMILESOC[C@@H](NCC(O)COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H46F2N2O4/c43-37-21-36(22-38(44)24-37)23-41(46(26-32-13-5-1-6-14-32)27-33-15-7-2-8-16-33)42(50-30-35-19-11-4-12-20-35)40(28-47)45-25-39(48)31-49-29-34-17-9-3-10-18-34/h1-22,24,39-42,45,47-48H,23,25-31H2/t39?,40-,41+,42-/m1/s1
InChIKeyKTUSADJKDXRYGE-OHMWMVFQSA-N
XLogP6.69
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[Bis(4-fluorophenyl)methoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol
CID 3337490
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CID 364050
(1R)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine
CID 134877834
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793
(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
CID 72707772
(1R,2S)-1-fluoro-3-[[(1R,2R)-2-hydroxy-1-phenyl-3-phenylmethoxypropyl]amino]-1-phenylpropan-2-ol
CID 101765243
[(2S,3R,4S)-4-(2-fluorophenyl)-4-(methylamino)-2-(trityloxymethyl)oxolan-3-yl]methanol
CID 68152264
N,N-dibenzyl-1-(4-benzylmorpholin-3-yl)-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
CID 68557911
(1S)-N,N-dibenzyl-1-[(3S)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
CID 68557914
(1S)-N,N-dibenzyl-1-[(3R)-4-benzylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
CID 68557918
dibenzyl-{(1S,2R)-2-benzyloxy-1-(3,5-difluorobenzyl)-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-ethyl}-amine
CID 68558838
Dibenzyl-{(1S,2S)-2-benzyloxy-1-(3,5-difluorobenzyl)-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-ethyl}-amine
CID 68558842

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol?
The IUPAC name of (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol (CID 68562059) is (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol.
What is the SMILES notation for (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol?
The canonical SMILES for (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol is OC[C@@H](NCC(O)COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol?
The InChIKey is KTUSADJKDXRYGE-OHMWMVFQSA-N. The full InChI is InChI=1S/C42H46F2N2O4/c43-37-21-36(22-38(44)24-37)23-41(46(26-32-13-5-1-6-14-32)27-33-15-7-2-8-16-33)42(50-30-35-19-11-4-12-20-35)40(28-47)45-25-39(48)31-49-29-34-17-9-3-10-18-34/h1-22,24,39-42,45,47-48H,23,25-31H2/t39?,40-,41+,42-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol?
(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol has a molecular weight of 680.84 g/mol, XLogP of 6.69, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol is sourced from PubChem (CID 68562059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).