2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C28H34F3N3O5 — CID 24863050

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(N4CCOCC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H34F3N3O5/c1-17(2)34(26(35)19-6-4-18(3)5-7-19)24-9-8-21(15-22(24)27(36)37)39-25-23(28(29,30)31)14-20(16-32-25)33-10-12-38-13-11-33/h8-9,14-19H,4-7,10-13H2,1-3H3,(H,36,37)
InChIKeyDKFUOHBPMKIGSB-UHFFFAOYSA-N
MW549.59 g/mol
LogP6.00
Rot. Bonds7

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 24863050) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID24863050
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(N4CCOCC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H34F3N3O5/c1-17(2)34(26(35)19-6-4-18(3)5-7-19)24-9-8-21(15-22(24)27(36)37)39-25-23(28(29,30)31)14-20(16-32-25)33-10-12-38-13-11-33/h8-9,14-19H,4-7,10-13H2,1-3H3,(H,36,37)
InChIKeyDKFUOHBPMKIGSB-UHFFFAOYSA-N
XLogP6.00
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 24863050) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(N4CCOCC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is DKFUOHBPMKIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O5/c1-17(2)34(26(35)19-6-4-18(3)5-7-19)24-9-8-21(15-22(24)27(36)37)39-25-23(28(29,30)31)14-20(16-32-25)33-10-12-38-13-11-33/h8-9,14-19H,4-7,10-13H2,1-3H3,(H,36,37).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 549.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 24863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).