2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid

C29H29F3N4O4 — CID 69080891

IUPAC2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C29H29F3N4O4/c1-3-19-14-21(29(30,31)32)12-17(2)25(19)26(37)36-23(28(38)39)13-18-7-9-20(10-8-18)27-35-22(16-40-27)15-34-24-6-4-5-11-33-24/h4-12,14,22-23H,3,13,15-16H2,1-2H3,(H,33,34)(H,36,37)(H,38,39)
InChIKeyZBFUVDVPZCOPSM-UHFFFAOYSA-N
MW554.57 g/mol
LogP4.65
Rot. Bonds10

About 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid

2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid (PubChem CID 69080891) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
PubChem CID69080891
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C29H29F3N4O4/c1-3-19-14-21(29(30,31)32)12-17(2)25(19)26(37)36-23(28(38)39)13-18-7-9-20(10-8-18)27-35-22(16-40-27)15-34-24-6-4-5-11-33-24/h4-12,14,22-23H,3,13,15-16H2,1-2H3,(H,33,34)(H,36,37)(H,38,39)
InChIKeyZBFUVDVPZCOPSM-UHFFFAOYSA-N
XLogP4.65
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid (CID 69080891) is 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid is CCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The InChIKey is ZBFUVDVPZCOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-3-19-14-21(29(30,31)32)12-17(2)25(19)26(37)36-23(28(38)39)13-18-7-9-20(10-8-18)27-35-22(16-40-27)15-34-24-6-4-5-11-33-24/h4-12,14,22-23H,3,13,15-16H2,1-2H3,(H,33,34)(H,36,37)(H,38,39).
What are the key properties of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid has a molecular weight of 554.57 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69080891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).