(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol

C42H52F2N2O2 — CID 68562223

IUPAC(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
SMILESOC[C@H](NCCCCC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H52F2N2O2/c43-38-25-37(26-39(44)28-38)27-41(46(29-34-18-7-2-8-19-34)30-35-20-9-3-10-21-35)42(48-32-36-22-11-4-12-23-36)40(31-47)45-24-14-13-17-33-15-5-1-6-16-33/h2-4,7-12,18-23,25-26,28,33,40-42,45,47H,1,5-6,13-17,24,27,29-32H2/t40-,41-,42+/m0/s1
InChIKeyLSHMIAMOGPIKPL-WTQYMLSTSA-N
MW654.89 g/mol
LogP8.86
Rot. Bonds19

About (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol

(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol (PubChem CID 68562223) has the molecular formula C42H52F2N2O2 and a molecular weight of 654.89 g/mol. Its IUPAC name is (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
PubChem CID68562223
Molecular FormulaC42H52F2N2O2
Molecular Weight654.89 g/mol
Exact Mass654.40
IUPAC Name(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
SMILESOC[C@H](NCCCCC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H52F2N2O2/c43-38-25-37(26-39(44)28-38)27-41(46(29-34-18-7-2-8-19-34)30-35-20-9-3-10-21-35)42(48-32-36-22-11-4-12-23-36)40(31-47)45-24-14-13-17-33-15-5-1-6-16-33/h2-4,7-12,18-23,25-26,28,33,40-42,45,47H,1,5-6,13-17,24,27,29-32H2/t40-,41-,42+/m0/s1
InChIKeyLSHMIAMOGPIKPL-WTQYMLSTSA-N
XLogP8.86
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 68558754
N,N-dibenzyl-1-(4-benzylmorpholin-3-yl)-3-(3,5-difluorophenyl)-1-phenylmethoxypropan-2-amine
CID 68557911
tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate
CID 68990705
benzyl N-(1-amino-2,2,2-trifluoroethyl)-N-(3-cyclohexylpropyl)carbamate
CID 141142741
4-cyclohexyl-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 105412616
N-(3-cyclopropylpropyl)-1-(3-fluorophenyl)propan-2-amine
CID 115890781
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
CID 67650954
3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid
CID 142774973
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol
CID 89347708
N-benzyl-3-(2-cyclohexylethylcarbamoylamino)-N-methylpropanamide
CID 86879903

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
The IUPAC name of (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol (CID 68562223) is (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol.
What is the SMILES notation for (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
The canonical SMILES for (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol is OC[C@H](NCCCCC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
The InChIKey is LSHMIAMOGPIKPL-WTQYMLSTSA-N. The full InChI is InChI=1S/C42H52F2N2O2/c43-38-25-37(26-39(44)28-38)27-41(46(29-34-18-7-2-8-19-34)30-35-20-9-3-10-21-35)42(48-32-36-22-11-4-12-23-36)40(31-47)45-24-14-13-17-33-15-5-1-6-16-33/h2-4,7-12,18-23,25-26,28,33,40-42,45,47H,1,5-6,13-17,24,27,29-32H2/t40-,41-,42+/m0/s1.
What are the key properties of (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol has a molecular weight of 654.89 g/mol, XLogP of 8.86, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol is sourced from PubChem (CID 68562223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).