4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol

C28H35F2N3O — CID 59599287

IUPAC4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol
SMILESCC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)c1ncc[nH]1)CCC2
InChIInChI=1S/C28H35F2N3O/c1-28(2,3)16-18-7-8-20-5-4-6-25(23(20)13-18)33-17-26(34)24(27-31-9-10-32-27)14-19-11-21(29)15-22(30)12-19/h7-13,15,24-26,33-34H,4-6,14,16-17H2,1-3H3,(H,31,32)
InChIKeyKPORBRBEPCVGGD-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.63
Rot. Bonds8

About 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol

4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol (PubChem CID 59599287) has the molecular formula C28H35F2N3O and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol
PubChem CID59599287
Molecular FormulaC28H35F2N3O
Molecular Weight467.60 g/mol
Exact Mass467.27
IUPAC Name4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol
SMILESCC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)c1ncc[nH]1)CCC2
InChIInChI=1S/C28H35F2N3O/c1-28(2,3)16-18-7-8-20-5-4-6-25(23(20)13-18)33-17-26(34)24(27-31-9-10-32-27)14-19-11-21(29)15-22(30)12-19/h7-13,15,24-26,33-34H,4-6,14,16-17H2,1-3H3,(H,31,32)
InChIKeyKPORBRBEPCVGGD-UHFFFAOYSA-N
XLogP5.63
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol with MolForge

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Related Compounds

(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-ol
CID 59365392
3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol
CID 59599247
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 87488010
N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 91448530
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide;hydrochloride
CID 68539118
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 58909475
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pyrazine-2-carboxamide
CID 69298752
phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10074470
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol (CID 59599287) is 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol is CC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)c1ncc[nH]1)CCC2.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol?
The InChIKey is KPORBRBEPCVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O/c1-28(2,3)16-18-7-8-20-5-4-6-25(23(20)13-18)33-17-26(34)24(27-31-9-10-32-27)14-19-11-21(29)15-22(30)12-19/h7-13,15,24-26,33-34H,4-6,14,16-17H2,1-3H3,(H,31,32).
What are the key properties of 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol?
4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol has a molecular weight of 467.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(1H-imidazol-2-yl)butan-2-ol is sourced from PubChem (CID 59599287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).