1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride

C35H39Cl2F5N4O3S — CID 86594201

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2nccs2)c1.Cl.Cl
InChIInChI=1S/C35H37F5N4O3S.2ClH/c1-3-9-44(10-4-2)34(47)26-17-24(16-25(18-26)33-42-8-11-48-33)32(46)43-30(15-23-13-28(36)19-29(37)14-23)31(45)21-41-20-22-6-5-7-27(12-22)35(38,39)40;;/h5-8,11-14,16-19,30-31,41,45H,3-4,9-10,15,20-21H2,1-2H3,(H,43,46);2*1H/t30-,31+;;/m0../s1
InChIKeyURAREGFJTZEIAE-VONLVTGRSA-N
MW761.68 g/mol
LogP7.70
Rot. Bonds15

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 86594201) has the molecular formula C35H39Cl2F5N4O3S and a molecular weight of 761.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID86594201
Molecular FormulaC35H39Cl2F5N4O3S
Molecular Weight761.68 g/mol
Exact Mass760.20
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2nccs2)c1.Cl.Cl
InChIInChI=1S/C35H37F5N4O3S.2ClH/c1-3-9-44(10-4-2)34(47)26-17-24(16-25(18-26)33-42-8-11-48-33)32(46)43-30(15-23-13-28(36)19-29(37)14-23)31(45)21-41-20-22-6-5-7-27(12-22)35(38,39)40;;/h5-8,11-14,16-19,30-31,41,45H,3-4,9-10,15,20-21H2,1-2H3,(H,43,46);2*1H/t30-,31+;;/m0../s1
InChIKeyURAREGFJTZEIAE-VONLVTGRSA-N
XLogP7.70
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.68
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride with MolForge

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 68608094
1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87592827
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 21086562
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802492
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611631

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride (CID 86594201) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2nccs2)c1.Cl.Cl.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is URAREGFJTZEIAE-VONLVTGRSA-N. The full InChI is InChI=1S/C35H37F5N4O3S.2ClH/c1-3-9-44(10-4-2)34(47)26-17-24(16-25(18-26)33-42-8-11-48-33)32(46)43-30(15-23-13-28(36)19-29(37)14-23)31(45)21-41-20-22-6-5-7-27(12-22)35(38,39)40;;/h5-8,11-14,16-19,30-31,41,45H,3-4,9-10,15,20-21H2,1-2H3,(H,43,46);2*1H/t30-,31+;;/m0../s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 761.68 g/mol, XLogP of 7.70, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 86594201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).