methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid

C55H56F6N4O8 — CID 87417655

IUPACmethyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid
SMILESCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.CCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H29F3N2O4.C27H27F3N2O4/c1-3-4-5-25(37-23-13-10-21(11-14-23)27(35)32-17-16-26(34)36-2)20-8-6-19(7-9-20)24-15-12-22(18-33-24)28(29,30)31;1-2-3-4-24(36-22-12-9-20(10-13-22)26(35)31-16-15-25(33)34)19-7-5-18(6-8-19)23-14-11-21(17-32-23)27(28,29)30/h6-15,18,25H,3-5,16-17H2,1-2H3,(H,32,35);5-14,17,24H,2-4,15-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyUXVDTFYVKBPXKQ-UHFFFAOYSA-N
MW1015.06 g/mol
LogP12.65
Rot. Bonds22

About methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid

methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid (PubChem CID 87417655) has the molecular formula C55H56F6N4O8 and a molecular weight of 1015.06 g/mol. Its IUPAC name is methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid
PubChem CID87417655
Molecular FormulaC55H56F6N4O8
Molecular Weight1015.06 g/mol
Exact Mass1014.40
IUPAC Namemethyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid
SMILESCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.CCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H29F3N2O4.C27H27F3N2O4/c1-3-4-5-25(37-23-13-10-21(11-14-23)27(35)32-17-16-26(34)36-2)20-8-6-19(7-9-20)24-15-12-22(18-33-24)28(29,30)31;1-2-3-4-24(36-22-12-9-20(10-13-22)26(35)31-16-15-25(33)34)19-7-5-18(6-8-19)23-14-11-21(17-32-23)27(28,29)30/h6-15,18,25H,3-5,16-17H2,1-2H3,(H,32,35);5-14,17,24H,2-4,15-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyUXVDTFYVKBPXKQ-UHFFFAOYSA-N
XLogP12.65
TPSA166.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.06
LogP ≤ 512.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid?
The IUPAC name of methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid (CID 87417655) is methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid is CCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.CCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid?
The InChIKey is UXVDTFYVKBPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4.C27H27F3N2O4/c1-3-4-5-25(37-23-13-10-21(11-14-23)27(35)32-17-16-26(34)36-2)20-8-6-19(7-9-20)24-15-12-22(18-33-24)28(29,30)31;1-2-3-4-24(36-22-12-9-20(10-13-22)26(35)31-16-15-25(33)34)19-7-5-18(6-8-19)23-14-11-21(17-32-23)27(28,29)30/h6-15,18,25H,3-5,16-17H2,1-2H3,(H,32,35);5-14,17,24H,2-4,15-16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid?
methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid has a molecular weight of 1015.06 g/mol, XLogP of 12.65, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87417655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).