2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

C32H31BrF6N2O6 — CID 88865283

IUPAC2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCOCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CC3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C32H31BrF6N2O6/c1-45-16-22(17-46-2)41(29(42)20-5-7-21(33)8-6-20)26-13-25(34)27(12-23(26)30(43)44)47-28-24(32(37,38)39)11-19(15-40-28)10-18-4-3-9-31(35,36)14-18/h5-8,11-13,15,18,22H,3-4,9-10,14,16-17H2,1-2H3,(H,43,44)
InChIKeyXMVVBZLTTLBLJK-UHFFFAOYSA-N
MW733.50 g/mol
LogP8.17
Rot. Bonds12

About 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (PubChem CID 88865283) has the molecular formula C32H31BrF6N2O6 and a molecular weight of 733.50 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
PubChem CID88865283
Molecular FormulaC32H31BrF6N2O6
Molecular Weight733.50 g/mol
Exact Mass732.13
IUPAC Name2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCOCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CC3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C32H31BrF6N2O6/c1-45-16-22(17-46-2)41(29(42)20-5-7-21(33)8-6-20)26-13-25(34)27(12-23(26)30(43)44)47-28-24(32(37,38)39)11-19(15-40-28)10-18-4-3-9-31(35,36)14-18/h5-8,11-13,15,18,22H,3-4,9-10,14,16-17H2,1-2H3,(H,43,44)
InChIKeyXMVVBZLTTLBLJK-UHFFFAOYSA-N
XLogP8.17
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.50
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (CID 88865283) is 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CC3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The InChIKey is XMVVBZLTTLBLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrF6N2O6/c1-45-16-22(17-46-2)41(29(42)20-5-7-21(33)8-6-20)26-13-25(34)27(12-23(26)30(43)44)47-28-24(32(37,38)39)11-19(15-40-28)10-18-4-3-9-31(35,36)14-18/h5-8,11-13,15,18,22H,3-4,9-10,14,16-17H2,1-2H3,(H,43,44).
What are the key properties of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid has a molecular weight of 733.50 g/mol, XLogP of 8.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 88865283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).