[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid

C28H33F2N3O4 — CID 69344366

IUPAC[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)O)CCc3oncc3C2)c1
InChIInChI=1S/C28H33F2N3O4/c1-27(2,3)19-5-4-6-20(12-19)28(8-7-25-18(14-28)15-32-37-25)31-16-24(34)23(33-26(35)36)11-17-9-21(29)13-22(30)10-17/h4-6,9-10,12-13,15,23-24,31,33-34H,7-8,11,14,16H2,1-3H3,(H,35,36)
InChIKeyQJDNPTSAPVINBT-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.46
Rot. Bonds8

About [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid

[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 69344366) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
PubChem CID69344366
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)O)CCc3oncc3C2)c1
InChIInChI=1S/C28H33F2N3O4/c1-27(2,3)19-5-4-6-20(12-19)28(8-7-25-18(14-28)15-32-37-25)31-16-24(34)23(33-26(35)36)11-17-9-21(29)13-22(30)10-17/h4-6,9-10,12-13,15,23-24,31,33-34H,7-8,11,14,16H2,1-3H3,(H,35,36)
InChIKeyQJDNPTSAPVINBT-UHFFFAOYSA-N
XLogP4.46
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid with MolForge

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Related Compounds

N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 46877606
tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 68978869
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665
N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide
CID 70330163
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143171385
azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
CID 159399947
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid (CID 69344366) is [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)O)CCc3oncc3C2)c1.
What is the InChIKey of [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is QJDNPTSAPVINBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-27(2,3)19-5-4-6-20(12-19)28(8-7-25-18(14-28)15-32-37-25)31-16-24(34)23(33-26(35)36)11-17-9-21(29)13-22(30)10-17/h4-6,9-10,12-13,15,23-24,31,33-34H,7-8,11,14,16H2,1-3H3,(H,35,36).
What are the key properties of [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid?
[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 513.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 69344366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).