N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride

C34H45Cl2F2N3O3 — CID 57487357

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN3CCC[C@@H]3COC)c2)c1.Cl.Cl
InChIInChI=1S/C34H43F2N3O3.2ClH/c1-4-24-7-5-8-25(13-24)19-37-20-33(40)32(17-26-15-29(35)18-30(36)16-26)38-34(41)28-12-23(2)11-27(14-28)21-39-10-6-9-31(39)22-42-3;;/h5,7-8,11-16,18,31-33,37,40H,4,6,9-10,17,19-22H2,1-3H3,(H,38,41);2*1H/t31-,32+,33+;;/m1../s1
InChIKeyCJOQRYPKNZAMHT-YYELWYCFSA-N
MW652.65 g/mol
LogP5.78
Rot. Bonds14

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride (PubChem CID 57487357) has the molecular formula C34H45Cl2F2N3O3 and a molecular weight of 652.65 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride
PubChem CID57487357
Molecular FormulaC34H45Cl2F2N3O3
Molecular Weight652.65 g/mol
Exact Mass651.28
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN3CCC[C@@H]3COC)c2)c1.Cl.Cl
InChIInChI=1S/C34H43F2N3O3.2ClH/c1-4-24-7-5-8-25(13-24)19-37-20-33(40)32(17-26-15-29(35)18-30(36)16-26)38-34(41)28-12-23(2)11-27(14-28)21-39-10-6-9-31(39)22-42-3;;/h5,7-8,11-16,18,31-33,37,40H,4,6,9-10,17,19-22H2,1-3H3,(H,38,41);2*1H/t31-,32+,33+;;/m1../s1
InChIKeyCJOQRYPKNZAMHT-YYELWYCFSA-N
XLogP5.78
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
CID 57487411
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;dihydrochloride
CID 68610692
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
CID 21086680
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide
CID 21086717
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 74435352
1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10312207
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride (CID 57487357) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN3CCC[C@@H]3COC)c2)c1.Cl.Cl.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride?
The InChIKey is CJOQRYPKNZAMHT-YYELWYCFSA-N. The full InChI is InChI=1S/C34H43F2N3O3.2ClH/c1-4-24-7-5-8-25(13-24)19-37-20-33(40)32(17-26-15-29(35)18-30(36)16-26)38-34(41)28-12-23(2)11-27(14-28)21-39-10-6-9-31(39)22-42-3;;/h5,7-8,11-16,18,31-33,37,40H,4,6,9-10,17,19-22H2,1-3H3,(H,38,41);2*1H/t31-,32+,33+;;/m1../s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride has a molecular weight of 652.65 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride is sourced from PubChem (CID 57487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).