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

C26H34F2N4O — CID 67403839

IUPAC(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine
SMILESCOC[C@@H](N)CCN[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C26H34F2N4O/c1-26(2,3)24(30-12-11-22(29)17-33-4)25-31-23(19-8-6-10-21(28)14-19)16-32(25)15-18-7-5-9-20(27)13-18/h5-10,13-14,16,22,24,30H,11-12,15,17,29H2,1-4H3/t22-,24-/m0/s1
InChIKeyRYZFYWCBHZDGBP-UPVQGACJSA-N
MW456.58 g/mol
LogP4.92
Rot. Bonds10

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

(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine (PubChem CID 67403839) has the molecular formula C26H34F2N4O and a molecular weight of 456.58 g/mol. Its IUPAC name is (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine
PubChem CID67403839
Molecular FormulaC26H34F2N4O
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine
SMILESCOC[C@@H](N)CCN[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C26H34F2N4O/c1-26(2,3)24(30-12-11-22(29)17-33-4)25-31-23(19-8-6-10-21(28)14-19)16-32(25)15-18-7-5-9-20(27)13-18/h5-10,13-14,16,22,24,30H,11-12,15,17,29H2,1-4H3/t22-,24-/m0/s1
InChIKeyRYZFYWCBHZDGBP-UPVQGACJSA-N
XLogP4.92
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615945
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
(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
CID 59518858
3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
CID 71273204
N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217690
[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
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide
CID 140540851
3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 175290332

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine?
The IUPAC name of (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) is (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine?
The canonical SMILES for (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine is COC[C@@H](N)CCN[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine?
The InChIKey is RYZFYWCBHZDGBP-UPVQGACJSA-N. The full InChI is InChI=1S/C26H34F2N4O/c1-26(2,3)24(30-12-11-22(29)17-33-4)25-31-23(19-8-6-10-21(28)14-19)16-32(25)15-18-7-5-9-20(27)13-18/h5-10,13-14,16,22,24,30H,11-12,15,17,29H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine?
(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine has a molecular weight of 456.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine is sourced from PubChem (CID 67403839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).