tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine

C62H80F4N8O7 — CID 159792253

IUPACtert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)OC(=O)N1CCC(O)(C=O)C1.CC(C)(C)OC(=O)N1CCC(O)(CN[C@@H](c2nc(-c3cccc(F)c3)cn2Cc2cccc(F)c2)C(C)(C)C)C1.CC(C)(C)[C@@H](N)c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1
InChIInChI=1S/C31H40F2N4O3.C21H23F2N3.C10H17NO4/c1-29(2,3)26(34-19-31(39)13-14-36(20-31)28(38)40-30(4,5)6)27-35-25(22-10-8-12-24(33)16-22)18-37(27)17-21-9-7-11-23(32)15-21;1-21(2,3)19(24)20-25-18(15-7-5-9-17(23)11-15)13-26(20)12-14-6-4-8-16(22)10-14;1-9(2,3)15-8(13)11-5-4-10(14,6-11)7-12/h7-12,15-16,18,26,34,39H,13-14,17,19-20H2,1-6H3;4-11,13,19H,12,24H2,1-3H3;7,14H,4-6H2,1-3H3/t26-,31?;19-;/m00./s1
InChIKeyNISCJMRNVDZLMO-JPLPRWTLSA-N
MW1125.36 g/mol
LogP11.40
Rot. Bonds12

About tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine

tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 159792253) has the molecular formula C62H80F4N8O7 and a molecular weight of 1125.36 g/mol. Its IUPAC name is tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Nametert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine
PubChem CID159792253
Molecular FormulaC62H80F4N8O7
Molecular Weight1125.36 g/mol
Exact Mass1124.61
IUPAC Nametert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)OC(=O)N1CCC(O)(C=O)C1.CC(C)(C)OC(=O)N1CCC(O)(CN[C@@H](c2nc(-c3cccc(F)c3)cn2Cc2cccc(F)c2)C(C)(C)C)C1.CC(C)(C)[C@@H](N)c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1
InChIInChI=1S/C31H40F2N4O3.C21H23F2N3.C10H17NO4/c1-29(2,3)26(34-19-31(39)13-14-36(20-31)28(38)40-30(4,5)6)27-35-25(22-10-8-12-24(33)16-22)18-37(27)17-21-9-7-11-23(32)15-21;1-21(2,3)19(24)20-25-18(15-7-5-9-17(23)11-15)13-26(20)12-14-6-4-8-16(22)10-14;1-9(2,3)15-8(13)11-5-4-10(14,6-11)7-12/h7-12,15-16,18,26,34,39H,13-14,17,19-20H2,1-6H3;4-11,13,19H,12,24H2,1-3H3;7,14H,4-6H2,1-3H3/t26-,31?;19-;/m00./s1
InChIKeyNISCJMRNVDZLMO-JPLPRWTLSA-N
XLogP11.40
TPSA190.30 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.36
LogP ≤ 511.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine with MolForge

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Related Compounds

3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
CID 71273204
(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine
CID 67403839
(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
CID 67402767
(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide
CID 140540865
(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
CID 59518858
N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217690
tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 162422818
1-[(2R)-3-amino-2-fluoropropyl]-1-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]urea
CID 67406180
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
(5R)-3-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one;(5S)-3-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one;tert-butyl 3-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 161244807
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine (CID 159792253) is tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)OC(=O)N1CCC(O)(C=O)C1.CC(C)(C)OC(=O)N1CCC(O)(CN[C@@H](c2nc(-c3cccc(F)c3)cn2Cc2cccc(F)c2)C(C)(C)C)C1.CC(C)(C)[C@@H](N)c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1.
What is the InChIKey of tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is NISCJMRNVDZLMO-JPLPRWTLSA-N. The full InChI is InChI=1S/C31H40F2N4O3.C21H23F2N3.C10H17NO4/c1-29(2,3)26(34-19-31(39)13-14-36(20-31)28(38)40-30(4,5)6)27-35-25(22-10-8-12-24(33)16-22)18-37(27)17-21-9-7-11-23(32)15-21;1-21(2,3)19(24)20-25-18(15-7-5-9-17(23)11-15)13-26(20)12-14-6-4-8-16(22)10-14;1-9(2,3)15-8(13)11-5-4-10(14,6-11)7-12/h7-12,15-16,18,26,34,39H,13-14,17,19-20H2,1-6H3;4-11,13,19H,12,24H2,1-3H3;7,14H,4-6H2,1-3H3/t26-,31?;19-;/m00./s1.
What are the key properties of tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine?
tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 1125.36 g/mol, XLogP of 11.40, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-formyl-3-hydroxypyrrolidine-1-carboxylate;(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 159792253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).