N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine

C25H29F2N3O3 — CID 155554752

IUPACN-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCO[C@@]1(C)OOC(c2ccc(F)cc2)(c2ccc(F)cc2)C[C@H]1CNCCCn1ccnc1
InChIInChI=1S/C25H29F2N3O3/c1-24(31-2)21(17-28-12-3-14-30-15-13-29-18-30)16-25(33-32-24,19-4-8-22(26)9-5-19)20-6-10-23(27)11-7-20/h4-11,13,15,18,21,28H,3,12,14,16-17H2,1-2H3/t21-,24-/m0/s1
InChIKeyBRRYYMYPBYGBMP-URXFXBBRSA-N
MW457.52 g/mol
LogP4.42
Rot. Bonds9

About N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 155554752) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID155554752
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC NameN-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCO[C@@]1(C)OOC(c2ccc(F)cc2)(c2ccc(F)cc2)C[C@H]1CNCCCn1ccnc1
InChIInChI=1S/C25H29F2N3O3/c1-24(31-2)21(17-28-12-3-14-30-15-13-29-18-30)16-25(33-32-24,19-4-8-22(26)9-5-19)20-6-10-23(27)11-7-20/h4-11,13,15,18,21,28H,3,12,14,16-17H2,1-2H3/t21-,24-/m0/s1
InChIKeyBRRYYMYPBYGBMP-URXFXBBRSA-N
XLogP4.42
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R,4R)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 162676317
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 72845833
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 106122739
5-fluoro-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 61313733
1-(4-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)-2-methylpropan-2-amine
CID 18349625
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
[5-[(3-imidazol-1-ylpropylamino)methyl]furan-2-yl]methanol
CID 64580128
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155361
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 114223797
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 155554752) is N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine is CO[C@@]1(C)OOC(c2ccc(F)cc2)(c2ccc(F)cc2)C[C@H]1CNCCCn1ccnc1.
What is the InChIKey of N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is BRRYYMYPBYGBMP-URXFXBBRSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-24(31-2)21(17-28-12-3-14-30-15-13-29-18-30)16-25(33-32-24,19-4-8-22(26)9-5-19)20-6-10-23(27)11-7-20/h4-11,13,15,18,21,28H,3,12,14,16-17H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 457.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-6,6-bis(4-fluorophenyl)-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 155554752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).