2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid

C33H37F3N4O3 — CID 69078613

IUPAC2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(c3ccc4c(n3)NCCC4)CC2)cc1)C(=O)O
InChIInChI=1S/C33H37F3N4O3/c1-3-22-19-25(33(34,35)36)17-20(2)29(22)31(41)39-28(32(42)43)18-21-6-9-26(10-7-21)40-15-12-23(13-16-40)27-11-8-24-5-4-14-37-30(24)38-27/h6-11,17,19,23,28H,3-5,12-16,18H2,1-2H3,(H,37,38)(H,39,41)(H,42,43)
InChIKeyIDYRNRAIMJAHEB-UHFFFAOYSA-N
MW594.68 g/mol
LogP6.14
Rot. Bonds8

About 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid

2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid (PubChem CID 69078613) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid
PubChem CID69078613
Molecular FormulaC33H37F3N4O3
Molecular Weight594.68 g/mol
Exact Mass594.28
IUPAC Name2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(c3ccc4c(n3)NCCC4)CC2)cc1)C(=O)O
InChIInChI=1S/C33H37F3N4O3/c1-3-22-19-25(33(34,35)36)17-20(2)29(22)31(41)39-28(32(42)43)18-21-6-9-26(10-7-21)40-15-12-23(13-16-40)27-11-8-24-5-4-14-37-30(24)38-27/h6-11,17,19,23,28H,3-5,12-16,18H2,1-2H3,(H,37,38)(H,39,41)(H,42,43)
InChIKeyIDYRNRAIMJAHEB-UHFFFAOYSA-N
XLogP6.14
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid (CID 69078613) is 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid is CCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(c3ccc4c(n3)NCCC4)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is IDYRNRAIMJAHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O3/c1-3-22-19-25(33(34,35)36)17-20(2)29(22)31(41)39-28(32(42)43)18-21-6-9-26(10-7-21)40-15-12-23(13-16-40)27-11-8-24-5-4-14-37-30(24)38-27/h6-11,17,19,23,28H,3-5,12-16,18H2,1-2H3,(H,37,38)(H,39,41)(H,42,43).
What are the key properties of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid?
2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 594.68 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69078613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).