5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol

C20H19F4N3O2 — CID 10573545

IUPAC5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol
SMILESC[C@H](Cc1cnc[nH]1)NC(O)(c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1O
InChIInChI=1S/C20H19F4N3O2/c1-12(8-16-10-25-11-26-16)27-19(29,17-7-6-15(21)9-18(17)28)13-2-4-14(5-3-13)20(22,23)24/h2-7,9-12,27-29H,8H2,1H3,(H,25,26)/t12-,19?/m1/s1
InChIKeyIEVVZHXKARMYMU-ISGGMURCSA-N
MW409.38 g/mol
LogP3.69
Rot. Bonds6

About 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol

5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol (PubChem CID 10573545) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol
PubChem CID10573545
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol
SMILESC[C@H](Cc1cnc[nH]1)NC(O)(c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1O
InChIInChI=1S/C20H19F4N3O2/c1-12(8-16-10-25-11-26-16)27-19(29,17-7-6-15(21)9-18(17)28)13-2-4-14(5-3-13)20(22,23)24/h2-7,9-12,27-29H,8H2,1H3,(H,25,26)/t12-,19?/m1/s1
InChIKeyIEVVZHXKARMYMU-ISGGMURCSA-N
XLogP3.69
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167937215
N-[2-(1H-imidazol-5-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 65230871
4-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-propan-2-ylcarbonimidoyl]phenol
CID 136917736
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
5-fluoro-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 63065466
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 3154321
1-(2,5-difluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62762989
N-(1H-imidazol-5-ylmethyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66479341
CID 59432002
CID 59432002
(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 167924262
1-(2-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232432

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol?
The IUPAC name of 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol (CID 10573545) is 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol.
What is the SMILES notation for 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol?
The canonical SMILES for 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol is C[C@H](Cc1cnc[nH]1)NC(O)(c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol?
The InChIKey is IEVVZHXKARMYMU-ISGGMURCSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-12(8-16-10-25-11-26-16)27-19(29,17-7-6-15(21)9-18(17)28)13-2-4-14(5-3-13)20(22,23)24/h2-7,9-12,27-29H,8H2,1H3,(H,25,26)/t12-,19?/m1/s1.
What are the key properties of 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol?
5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol has a molecular weight of 409.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[hydroxy-[[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]amino]-[4-(trifluoromethyl)phenyl]methyl]phenol is sourced from PubChem (CID 10573545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).