(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one

C20H20ClF3N2O2 — CID 40543207

IUPAC(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one
SMILESC[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)/C=C/N(C)C
InChIInChI=1S/C20H20ClF3N2O2/c1-13(19(27)8-9-26(2)3)28-16-6-4-14(5-7-16)10-18-17(21)11-15(12-25-18)20(22,23)24/h4-9,11-13H,10H2,1-3H3/b9-8+/t13-/m1/s1
InChIKeyRMCUCRSMTVLFCC-MMQHEFTJSA-N
MW412.84 g/mol
LogP4.76
Rot. Bonds7

About (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one

(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one (PubChem CID 40543207) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one
PubChem CID40543207
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one
SMILESC[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)/C=C/N(C)C
InChIInChI=1S/C20H20ClF3N2O2/c1-13(19(27)8-9-26(2)3)28-16-6-4-14(5-7-16)10-18-17(21)11-15(12-25-18)20(22,23)24/h4-9,11-13H,10H2,1-3H3/b9-8+/t13-/m1/s1
InChIKeyRMCUCRSMTVLFCC-MMQHEFTJSA-N
XLogP4.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one with MolForge

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Related Compounds

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate
CID 1477319
[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
CID 67900245
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 150376040
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554
(E)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1485961
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 12850187
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 171985825

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one?
The IUPAC name of (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one (CID 40543207) is (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one.
What is the SMILES notation for (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one?
The canonical SMILES for (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one is C[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)/C=C/N(C)C.
What is the InChIKey of (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one?
The InChIKey is RMCUCRSMTVLFCC-MMQHEFTJSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-13(19(27)8-9-26(2)3)28-16-6-4-14(5-7-16)10-18-17(21)11-15(12-25-18)20(22,23)24/h4-9,11-13H,10H2,1-3H3/b9-8+/t13-/m1/s1.
What are the key properties of (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one?
(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one has a molecular weight of 412.84 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one is sourced from PubChem (CID 40543207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).