(4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C17H17F3N4O — CID 56967544

IUPAC(4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ccn3)cc2)CO1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)12-7-8-22-15(9-12)23-13-4-1-11(2-5-13)3-6-14-10-25-16(21)24-14/h1-2,4-5,7-9,14H,3,6,10H2,(H2,21,24)(H,22,23)/t14-/m0/s1
InChIKeyJOUUNDGRXJVTJH-AWEZNQCLSA-N
MW350.34 g/mol
LogP3.49
Rot. Bonds5

About (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967544) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967544
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name(4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ccn3)cc2)CO1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)12-7-8-22-15(9-12)23-13-4-1-11(2-5-13)3-6-14-10-25-16(21)24-14/h1-2,4-5,7-9,14H,3,6,10H2,(H2,21,24)(H,22,23)/t14-/m0/s1
InChIKeyJOUUNDGRXJVTJH-AWEZNQCLSA-N
XLogP3.49
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967544) is (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ccn3)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is JOUUNDGRXJVTJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)12-7-8-22-15(9-12)23-13-4-1-11(2-5-13)3-6-14-10-25-16(21)24-14/h1-2,4-5,7-9,14H,3,6,10H2,(H2,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 350.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).