N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride

C29H31Cl2F2N3O2S — CID 68608094

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nccs3)c2)c1.Cl.Cl
InChIInChI=1S/C29H29F2N3O2S.2ClH/c1-2-19-5-3-6-20(11-19)17-32-18-27(35)26(14-21-12-24(30)16-25(31)13-21)34-28(36)22-7-4-8-23(15-22)29-33-9-10-37-29;;/h3-13,15-16,26-27,32,35H,2,14,17-18H2,1H3,(H,34,36);2*1H/t26-,27+;;/m0../s1
InChIKeyKOXKXRQGDXTLNF-MBUXBYMASA-N
MW594.56 g/mol
LogP5.99
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride (PubChem CID 68608094) has the molecular formula C29H31Cl2F2N3O2S and a molecular weight of 594.56 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
PubChem CID68608094
Molecular FormulaC29H31Cl2F2N3O2S
Molecular Weight594.56 g/mol
Exact Mass593.15
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nccs3)c2)c1.Cl.Cl
InChIInChI=1S/C29H29F2N3O2S.2ClH/c1-2-19-5-3-6-20(11-19)17-32-18-27(35)26(14-21-12-24(30)16-25(31)13-21)34-28(36)22-7-4-8-23(15-22)29-33-9-10-37-29;;/h3-13,15-16,26-27,32,35H,2,14,17-18H2,1H3,(H,34,36);2*1H/t26-,27+;;/m0../s1
InChIKeyKOXKXRQGDXTLNF-MBUXBYMASA-N
XLogP5.99
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
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,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
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 57487291
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
The IUPAC name of 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) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nccs3)c2)c1.Cl.Cl.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
The InChIKey is KOXKXRQGDXTLNF-MBUXBYMASA-N. The full InChI is InChI=1S/C29H29F2N3O2S.2ClH/c1-2-19-5-3-6-20(11-19)17-32-18-27(35)26(14-21-12-24(30)16-25(31)13-21)34-28(36)22-7-4-8-23(15-22)29-33-9-10-37-29;;/h3-13,15-16,26-27,32,35H,2,14,17-18H2,1H3,(H,34,36);2*1H/t26-,27+;;/m0../s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride has a molecular weight of 594.56 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride is sourced from PubChem (CID 68608094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).