N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

C16H10BrClF3N7O — CID 155212209

IUPACN-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESC[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ncc(Br)cn1
InChIInChI=1S/C16H10BrClF3N7O/c1-7(13-24-6-25-28(13)14-22-4-8(17)5-23-14)26-15-27-11-2-9(16(19,20)21)10(18)3-12(11)29-15/h2-7H,1H3,(H,26,27)/t7-/m0/s1
InChIKeyJMAYRXJDXKOLQR-ZETCQYMHSA-N
MW488.66 g/mol
LogP4.81
Rot. Bonds4

About N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (PubChem CID 155212209) has the molecular formula C16H10BrClF3N7O and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
PubChem CID155212209
Molecular FormulaC16H10BrClF3N7O
Molecular Weight488.66 g/mol
Exact Mass486.98
IUPAC NameN-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESC[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ncc(Br)cn1
InChIInChI=1S/C16H10BrClF3N7O/c1-7(13-24-6-25-28(13)14-22-4-8(17)5-23-14)26-15-27-11-2-9(16(19,20)21)10(18)3-12(11)29-15/h2-7H,1H3,(H,26,27)/t7-/m0/s1
InChIKeyJMAYRXJDXKOLQR-ZETCQYMHSA-N
XLogP4.81
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (CID 155212209) is N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ncc(Br)cn1.
What is the InChIKey of N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is JMAYRXJDXKOLQR-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H10BrClF3N7O/c1-7(13-24-6-25-28(13)14-22-4-8(17)5-23-14)26-15-27-11-2-9(16(19,20)21)10(18)3-12(11)29-15/h2-7H,1H3,(H,26,27)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 488.66 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).