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

C18H18BrF3N4O — CID 67501261

IUPAC(4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(NC(c3ccc(Br)cn3)C(F)(F)F)cc2)CO1
InChIInChI=1S/C18H18BrF3N4O/c19-12-4-8-15(24-9-12)16(18(20,21)22)25-13-5-1-11(2-6-13)3-7-14-10-27-17(23)26-14/h1-2,4-6,8-9,14,16,25H,3,7,10H2,(H2,23,26)/t14-,16?/m0/s1
InChIKeyUSLDDLRGBQMASQ-LBAUFKAWSA-N
MW443.27 g/mol
LogP4.21
Rot. Bonds6

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

(4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67501261) has the molecular formula C18H18BrF3N4O and a molecular weight of 443.27 g/mol. Its IUPAC name is (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67501261
Molecular FormulaC18H18BrF3N4O
Molecular Weight443.27 g/mol
Exact Mass442.06
IUPAC Name(4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(NC(c3ccc(Br)cn3)C(F)(F)F)cc2)CO1
InChIInChI=1S/C18H18BrF3N4O/c19-12-4-8-15(24-9-12)16(18(20,21)22)25-13-5-1-11(2-6-13)3-7-14-10-27-17(23)26-14/h1-2,4-6,8-9,14,16,25H,3,7,10H2,(H2,23,26)/t14-,16?/m0/s1
InChIKeyUSLDDLRGBQMASQ-LBAUFKAWSA-N
XLogP4.21
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.21
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-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67501261) is (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(NC(c3ccc(Br)cn3)C(F)(F)F)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is USLDDLRGBQMASQ-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H18BrF3N4O/c19-12-4-8-15(24-9-12)16(18(20,21)22)25-13-5-1-11(2-6-13)3-7-14-10-27-17(23)26-14/h1-2,4-6,8-9,14,16,25H,3,7,10H2,(H2,23,26)/t14-,16?/m0/s1.
What are the key properties of (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 443.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67501261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).