2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid

C19H22F3NO5 — CID 67152898

IUPAC2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C19H22F3NO5/c1-18(2,3)28-17(26)23-7-5-11(6-8-23)12-10-15(27-4)13(16(24)25)9-14(12)19(20,21)22/h5,9-10H,6-8H2,1-4H3,(H,24,25)
InChIKeyTUHMJBWKEXDXJC-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.44
Rot. Bonds3

About 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid

2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 67152898) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID67152898
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Name2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C19H22F3NO5/c1-18(2,3)28-17(26)23-7-5-11(6-8-23)12-10-15(27-4)13(16(24)25)9-14(12)19(20,21)22/h5,9-10H,6-8H2,1-4H3,(H,24,25)
InChIKeyTUHMJBWKEXDXJC-UHFFFAOYSA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid (CID 67152898) is 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid is COc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is TUHMJBWKEXDXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-18(2,3)28-17(26)23-7-5-11(6-8-23)12-10-15(27-4)13(16(24)25)9-14(12)19(20,21)22/h5,9-10H,6-8H2,1-4H3,(H,24,25).
What are the key properties of 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid?
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67152898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).