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

C17H13ClF3N7O2 — CID 155221455

IUPAC7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESCOc1ccnc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)n1
InChIInChI=1S/C17H13ClF3N7O2/c1-8(14-23-7-24-28(14)15-22-4-3-12(27-15)29-2)25-16-26-11-6-9(17(19,20)21)5-10(18)13(11)30-16/h3-8H,1-2H3,(H,25,26)/t8-/m0/s1
InChIKeyFSVDPSJTNIEWFU-QMMMGPOBSA-N
MW439.79 g/mol
LogP4.05
Rot. Bonds5

About 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (PubChem CID 155221455) has the molecular formula C17H13ClF3N7O2 and a molecular weight of 439.79 g/mol. Its IUPAC name is 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
PubChem CID155221455
Molecular FormulaC17H13ClF3N7O2
Molecular Weight439.79 g/mol
Exact Mass439.08
IUPAC Name7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESCOc1ccnc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)n1
InChIInChI=1S/C17H13ClF3N7O2/c1-8(14-23-7-24-28(14)15-22-4-3-12(27-15)29-2)25-16-26-11-6-9(17(19,20)21)5-10(18)13(11)30-16/h3-8H,1-2H3,(H,25,26)/t8-/m0/s1
InChIKeyFSVDPSJTNIEWFU-QMMMGPOBSA-N
XLogP4.05
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (CID 155221455) is 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is COc1ccnc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)n1.
What is the InChIKey of 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is FSVDPSJTNIEWFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13ClF3N7O2/c1-8(14-23-7-24-28(14)15-22-4-3-12(27-15)29-2)25-16-26-11-6-9(17(19,20)21)5-10(18)13(11)30-16/h3-8H,1-2H3,(H,25,26)/t8-/m0/s1.
What are the key properties of 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 439.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155221455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).