dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate

C28H39F2N3O3 — CID 87451120

IUPACdimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
SMILESCN(C)OC(=O)N1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C28H39F2N3O3/c1-27(2,3)21-8-6-9-22(16-21)28(12-7-13-33(19-28)26(35)36-32(4)5)31-18-25(34)11-10-20-14-23(29)17-24(30)15-20/h6,8-9,14-17,25,31,34H,7,10-13,18-19H2,1-5H3
InChIKeyDZWPTWVAOWXXSZ-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.75
Rot. Bonds8

About dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate

dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate (PubChem CID 87451120) has the molecular formula C28H39F2N3O3 and a molecular weight of 503.63 g/mol. Its IUPAC name is dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namedimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
PubChem CID87451120
Molecular FormulaC28H39F2N3O3
Molecular Weight503.63 g/mol
Exact Mass503.30
IUPAC Namedimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
SMILESCN(C)OC(=O)N1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C28H39F2N3O3/c1-27(2,3)21-8-6-9-22(16-21)28(12-7-13-33(19-28)26(35)36-32(4)5)31-18-25(34)11-10-20-14-23(29)17-24(30)15-20/h6,8-9,14-17,25,31,34H,7,10-13,18-19H2,1-5H3
InChIKeyDZWPTWVAOWXXSZ-UHFFFAOYSA-N
XLogP4.75
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
CID 162116347
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
CID 161498021
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981
3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
CID 58591376
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane
CID 161455031
ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate
CID 11308535
1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol
CID 11590669
4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 11591970
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764

Frequently Asked Questions

What is the IUPAC name of dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate?
The IUPAC name of dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate (CID 87451120) is dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate?
The canonical SMILES for dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate is CN(C)OC(=O)N1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate?
The InChIKey is DZWPTWVAOWXXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N3O3/c1-27(2,3)21-8-6-9-22(16-21)28(12-7-13-33(19-28)26(35)36-32(4)5)31-18-25(34)11-10-20-14-23(29)17-24(30)15-20/h6,8-9,14-17,25,31,34H,7,10-13,18-19H2,1-5H3.
What are the key properties of dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate?
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87451120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).