(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine

C20H25F3N2O — CID 118419778

IUPAC(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H25F3N2O/c1-13(2)11-19(4,24)12-26-18-6-5-15(10-17(18)20(21,22)23)16-7-8-25-14(3)9-16/h5-10,13H,11-12,24H2,1-4H3/t19-/m0/s1
InChIKeyULGONQSWPGCYPW-IBGZPJMESA-N
MW366.43 g/mol
LogP5.22
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine (PubChem CID 118419778) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
PubChem CID118419778
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H25F3N2O/c1-13(2)11-19(4,24)12-26-18-6-5-15(10-17(18)20(21,22)23)16-7-8-25-14(3)9-16/h5-10,13H,11-12,24H2,1-4H3/t19-/m0/s1
InChIKeyULGONQSWPGCYPW-IBGZPJMESA-N
XLogP5.22
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine (CID 118419778) is (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The InChIKey is ULGONQSWPGCYPW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25F3N2O/c1-13(2)11-19(4,24)12-26-18-6-5-15(10-17(18)20(21,22)23)16-7-8-25-14(3)9-16/h5-10,13H,11-12,24H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine has a molecular weight of 366.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenoxy]pentan-2-amine is sourced from PubChem (CID 118419778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).