(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C19H21ClF4N2O — CID 135282218

IUPAC(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESC[C@H](COc1ccc(-c2cc(F)ncc2Cl)cc1C(F)(F)F)CC(C)(C)N
InChIInChI=1S/C19H21ClF4N2O/c1-11(8-18(2,3)25)10-27-16-5-4-12(6-14(16)19(22,23)24)13-7-17(21)26-9-15(13)20/h4-7,9,11H,8,10,25H2,1-3H3/t11-/m0/s1
InChIKeyOTBCOUCKHWOQJB-NSHDSACASA-N
MW404.84 g/mol
LogP5.70
Rot. Bonds6

About (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135282218) has the molecular formula C19H21ClF4N2O and a molecular weight of 404.84 g/mol. Its IUPAC name is (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135282218
Molecular FormulaC19H21ClF4N2O
Molecular Weight404.84 g/mol
Exact Mass404.13
IUPAC Name(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESC[C@H](COc1ccc(-c2cc(F)ncc2Cl)cc1C(F)(F)F)CC(C)(C)N
InChIInChI=1S/C19H21ClF4N2O/c1-11(8-18(2,3)25)10-27-16-5-4-12(6-14(16)19(22,23)24)13-7-17(21)26-9-15(13)20/h4-7,9,11H,8,10,25H2,1-3H3/t11-/m0/s1
InChIKeyOTBCOUCKHWOQJB-NSHDSACASA-N
XLogP5.70
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
5-[4-(7-fluoroquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118420541
5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine
CID 135282767
(4S)-2,4-dimethyl-5-[[6-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine
CID 118419976
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 146255310
4-methyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 145286224
5-[(6-chloro-4-methyl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
CID 118419790
(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284570
5-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118419876
[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284567
(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134324039

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135282218) is (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is C[C@H](COc1ccc(-c2cc(F)ncc2Cl)cc1C(F)(F)F)CC(C)(C)N.
What is the InChIKey of (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is OTBCOUCKHWOQJB-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClF4N2O/c1-11(8-18(2,3)25)10-27-16-5-4-12(6-14(16)19(22,23)24)13-7-17(21)26-9-15(13)20/h4-7,9,11H,8,10,25H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 404.84 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135282218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).