3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid

C31H25F6N3O4 — CID 146224314

IUPAC3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N[C@H](COc2ccc(C(F)(F)F)cn2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H25F6N3O4/c32-30(33,34)23-9-5-20(6-10-23)19-1-3-21(4-2-19)26(18-44-27-14-11-24(17-39-27)31(35,36)37)40-25-12-7-22(8-13-25)29(43)38-16-15-28(41)42/h1-14,17,26,40H,15-16,18H2,(H,38,43)(H,41,42)/t26-/m1/s1
InChIKeyAZPCTHKPTVPRBN-AREMUKBSSA-N
MW617.55 g/mol
LogP7.22
Rot. Bonds11

About 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224314) has the molecular formula C31H25F6N3O4 and a molecular weight of 617.55 g/mol. Its IUPAC name is 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
PubChem CID146224314
Molecular FormulaC31H25F6N3O4
Molecular Weight617.55 g/mol
Exact Mass617.17
IUPAC Name3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N[C@H](COc2ccc(C(F)(F)F)cn2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H25F6N3O4/c32-30(33,34)23-9-5-20(6-10-23)19-1-3-21(4-2-19)26(18-44-27-14-11-24(17-39-27)31(35,36)37)40-25-12-7-22(8-13-25)29(43)38-16-15-28(41)42/h1-14,17,26,40H,15-16,18H2,(H,38,43)(H,41,42)/t26-/m1/s1
InChIKeyAZPCTHKPTVPRBN-AREMUKBSSA-N
XLogP7.22
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.55
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224390
3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
CID 146224554
3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848
3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263684
3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 135263729
3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 57391686
3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 150541010
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid
CID 59729436
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid (CID 146224314) is 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N[C@H](COc2ccc(C(F)(F)F)cn2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is AZPCTHKPTVPRBN-AREMUKBSSA-N. The full InChI is InChI=1S/C31H25F6N3O4/c32-30(33,34)23-9-5-20(6-10-23)19-1-3-21(4-2-19)26(18-44-27-14-11-24(17-39-27)31(35,36)37)40-25-12-7-22(8-13-25)29(43)38-16-15-28(41)42/h1-14,17,26,40H,15-16,18H2,(H,38,43)(H,41,42)/t26-/m1/s1.
What are the key properties of 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 617.55 g/mol, XLogP of 7.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).