(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine

C25H32F2N4 — CID 67402767

IUPAC(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
SMILESCC(C)(C)[C@@H](NCC[C@H](N)CF)c1nc(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C25H32F2N4/c1-25(2,3)23(29-13-12-21(28)15-26)24-30-22(19-10-7-11-20(27)14-19)17-31(24)16-18-8-5-4-6-9-18/h4-11,14,17,21,23,29H,12-13,15-16,28H2,1-3H3/t21-,23-/m0/s1
InChIKeyJMEDZQBACDLMFS-GMAHTHKFSA-N
MW426.56 g/mol
LogP5.10
Rot. Bonds9

About (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine

(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine (PubChem CID 67402767) has the molecular formula C25H32F2N4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
PubChem CID67402767
Molecular FormulaC25H32F2N4
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
SMILESCC(C)(C)[C@@H](NCC[C@H](N)CF)c1nc(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C25H32F2N4/c1-25(2,3)23(29-13-12-21(28)15-26)24-30-22(19-10-7-11-20(27)14-19)17-31(24)16-18-8-5-4-6-9-18/h4-11,14,17,21,23,29H,12-13,15-16,28H2,1-3H3/t21-,23-/m0/s1
InChIKeyJMEDZQBACDLMFS-GMAHTHKFSA-N
XLogP5.10
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
CID 59518858
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
CID 67403282
(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
(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide
CID 140540851
N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615945
3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
CID 71273204
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014633
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
CID 175108171
[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid
CID 68815446
N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide
CID 87236571

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine?
The IUPAC name of (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine (CID 67402767) is (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine?
The canonical SMILES for (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine is CC(C)(C)[C@@H](NCC[C@H](N)CF)c1nc(-c2cccc(F)c2)cn1Cc1ccccc1.
What is the InChIKey of (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine?
The InChIKey is JMEDZQBACDLMFS-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H32F2N4/c1-25(2,3)23(29-13-12-21(28)15-26)24-30-22(19-10-7-11-20(27)14-19)17-31(24)16-18-8-5-4-6-9-18/h4-11,14,17,21,23,29H,12-13,15-16,28H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine?
(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine has a molecular weight of 426.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine is sourced from PubChem (CID 67402767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).