N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

C28H35F2N3O2S — CID 11620528

IUPACN-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-c1cc(C)ns1
InChIInChI=1S/C28H35F2N3O2S/c1-17-8-27(36-33-17)24-7-6-19(14-28(3,4)5)9-21(24)15-31-16-26(35)25(32-18(2)34)12-20-10-22(29)13-23(30)11-20/h6-11,13,25-26,31,35H,12,14-16H2,1-5H3,(H,32,34)
InChIKeyHYDMTMGHGNVXHL-UHFFFAOYSA-N
MW515.67 g/mol
LogP5.18
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 11620528) has the molecular formula C28H35F2N3O2S and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
PubChem CID11620528
Molecular FormulaC28H35F2N3O2S
Molecular Weight515.67 g/mol
Exact Mass515.24
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-c1cc(C)ns1
InChIInChI=1S/C28H35F2N3O2S/c1-17-8-27(36-33-17)24-7-6-19(14-28(3,4)5)9-21(24)15-31-16-26(35)25(32-18(2)34)12-20-10-22(29)13-23(30)11-20/h6-11,13,25-26,31,35H,12,14-16H2,1-5H3,(H,32,34)
InChIKeyHYDMTMGHGNVXHL-UHFFFAOYSA-N
XLogP5.18
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58909328
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-pyrrol-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684462
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)
CID 173196993
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 70884068
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
CID 68538544
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[(2R,3S)-1-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-2-hydroxypentan-3-yl]acetamide
CID 142874210
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide
CID 69297213

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 11620528) is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-c1cc(C)ns1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is HYDMTMGHGNVXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O2S/c1-17-8-27(36-33-17)24-7-6-19(14-28(3,4)5)9-21(24)15-31-16-26(35)25(32-18(2)34)12-20-10-22(29)13-23(30)11-20/h6-11,13,25-26,31,35H,12,14-16H2,1-5H3,(H,32,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 515.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11620528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).