(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol

C20H24ClF3N4O4 — CID 69479606

IUPAC(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
SMILESC[C@](O)(CN1CCC(OCc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C20H24ClF3N4O4/c1-19(29,13-27-10-17(28(30)31)25-18(27)21)12-26-8-6-16(7-9-26)32-11-14-2-4-15(5-3-14)20(22,23)24/h2-5,10,16,29H,6-9,11-13H2,1H3/t19-/m0/s1
InChIKeyUJJYIIGGWXINAO-IBGZPJMESA-N
MW476.88 g/mol
LogP3.90
Rot. Bonds8

About (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol (PubChem CID 69479606) has the molecular formula C20H24ClF3N4O4 and a molecular weight of 476.88 g/mol. Its IUPAC name is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
PubChem CID69479606
Molecular FormulaC20H24ClF3N4O4
Molecular Weight476.88 g/mol
Exact Mass476.14
IUPAC Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
SMILESC[C@](O)(CN1CCC(OCc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C20H24ClF3N4O4/c1-19(29,13-27-10-17(28(30)31)25-18(27)21)12-26-8-6-16(7-9-26)32-11-14-2-4-15(5-3-14)20(22,23)24/h2-5,10,16,29H,6-9,11-13H2,1H3/t19-/m0/s1
InChIKeyUJJYIIGGWXINAO-IBGZPJMESA-N
XLogP3.90
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol (CID 69479606) is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol is C[C@](O)(CN1CCC(OCc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol?
The InChIKey is UJJYIIGGWXINAO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24ClF3N4O4/c1-19(29,13-27-10-17(28(30)31)25-18(27)21)12-26-8-6-16(7-9-26)32-11-14-2-4-15(5-3-14)20(22,23)24/h2-5,10,16,29H,6-9,11-13H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol?
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol has a molecular weight of 476.88 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 69479606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).