2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane

C28H32F3N5O3 — CID 161186132

IUPAC2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3cccc(C(F)(F)F)c3)cccn12
InChIInChI=1S/C27H28F3N5O3.CH4/c1-26(2,31)25(36)32-21(17-37-15-18-8-4-3-5-9-18)23-33-34-24-22(12-7-13-35(23)24)38-16-19-10-6-11-20(14-19)27(28,29)30;/h3-14,21H,15-17,31H2,1-2H3,(H,32,36);1H4/t21-;/m1./s1
InChIKeyUTCHYSLDSODDKI-ZMBIFBSDSA-N
MW543.59 g/mol
LogP5.07
Rot. Bonds10

About 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane

2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane (PubChem CID 161186132) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane
PubChem CID161186132
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3cccc(C(F)(F)F)c3)cccn12
InChIInChI=1S/C27H28F3N5O3.CH4/c1-26(2,31)25(36)32-21(17-37-15-18-8-4-3-5-9-18)23-33-34-24-22(12-7-13-35(23)24)38-16-19-10-6-11-20(14-19)27(28,29)30;/h3-14,21H,15-17,31H2,1-2H3,(H,32,36);1H4/t21-;/m1./s1
InChIKeyUTCHYSLDSODDKI-ZMBIFBSDSA-N
XLogP5.07
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane?
The IUPAC name of 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane (CID 161186132) is 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane.
What is the SMILES notation for 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane?
The canonical SMILES for 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3cccc(C(F)(F)F)c3)cccn12.
What is the InChIKey of 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane?
The InChIKey is UTCHYSLDSODDKI-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H28F3N5O3.CH4/c1-26(2,31)25(36)32-21(17-37-15-18-8-4-3-5-9-18)23-33-34-24-22(12-7-13-35(23)24)38-16-19-10-6-11-20(14-19)27(28,29)30;/h3-14,21H,15-17,31H2,1-2H3,(H,32,36);1H4/t21-;/m1./s1.
What are the key properties of 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane?
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane has a molecular weight of 543.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-[[3-(trifluoromethyl)phenyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide;methane is sourced from PubChem (CID 161186132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).