1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea

C27H36FN5O — CID 73232875

IUPAC1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
SMILESCN(C)C(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36FN5O/c1-27(2,3)24(33(18-22(28)16-29)26(34)31(4)5)25-30-23(21-14-10-7-11-15-21)19-32(25)17-20-12-8-6-9-13-20/h6-15,19,22,24H,16-18,29H2,1-5H3
InChIKeyCTKJAAYFBLEFDU-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.97
Rot. Bonds8

About 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea

1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea (PubChem CID 73232875) has the molecular formula C27H36FN5O and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
PubChem CID73232875
Molecular FormulaC27H36FN5O
Molecular Weight465.62 g/mol
Exact Mass465.29
IUPAC Name1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
SMILESCN(C)C(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36FN5O/c1-27(2,3)24(33(18-22(28)16-29)26(34)31(4)5)25-30-23(21-14-10-7-11-15-21)19-32(25)17-20-12-8-6-9-13-20/h6-15,19,22,24H,16-18,29H2,1-5H3
InChIKeyCTKJAAYFBLEFDU-UHFFFAOYSA-N
XLogP4.97
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
CID 73232412
(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 67403301
(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 67403529
N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921
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-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76616040
N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane
CID 160954294
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
CID 67403282
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014321
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
CID 67012997
N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide
CID 71215407
1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol
CID 163658450

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea?
The IUPAC name of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea (CID 73232875) is 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea.
What is the SMILES notation for 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea?
The canonical SMILES for 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea is CN(C)C(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea?
The InChIKey is CTKJAAYFBLEFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O/c1-27(2,3)24(33(18-22(28)16-29)26(34)31(4)5)25-30-23(21-14-10-7-11-15-21)19-32(25)17-20-12-8-6-9-13-20/h6-15,19,22,24H,16-18,29H2,1-5H3.
What are the key properties of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea?
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea has a molecular weight of 465.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea is sourced from PubChem (CID 73232875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).