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

C27H28F3N5O3 — CID 58783664

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
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3cccc(C(F)(F)F)c3)cccn12
InChIInChI=1S/C27H28F3N5O3/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)/t21-/m1/s1
InChIKeyMTOGCASFTKCSNG-OAQYLSRUSA-N
MW527.55 g/mol
LogP4.44
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

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 (PubChem CID 58783664) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 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.

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
PubChem CID58783664
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
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
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3cccc(C(F)(F)F)c3)cccn12
InChIInChI=1S/C27H28F3N5O3/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)/t21-/m1/s1
InChIKeyMTOGCASFTKCSNG-OAQYLSRUSA-N
XLogP4.44
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.44
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?
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 (CID 58783664) 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.
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?
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 is 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?
The InChIKey is MTOGCASFTKCSNG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28F3N5O3/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)/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?
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 has a molecular weight of 527.55 g/mol, XLogP of 4.44, 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 is sourced from PubChem (CID 58783664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).