5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C30H35F6N3O4 — CID 25188103

IUPAC5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CN4CCC(F)(F)CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C30H35F6N3O4/c1-17(2)39(27(40)20-6-4-18(3)5-7-20)24-14-23(31)25(13-21(24)28(41)42)43-26-22(30(34,35)36)12-19(15-37-26)16-38-10-8-29(32,33)9-11-38/h12-15,17-18,20H,4-11,16H2,1-3H3,(H,41,42)
InChIKeyBERKVCJFCRVGPZ-UHFFFAOYSA-N
MW615.62 g/mol
LogP7.53
Rot. Bonds8

About 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 25188103) has the molecular formula C30H35F6N3O4 and a molecular weight of 615.62 g/mol. Its IUPAC name is 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID25188103
Molecular FormulaC30H35F6N3O4
Molecular Weight615.62 g/mol
Exact Mass615.25
IUPAC Name5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CN4CCC(F)(F)CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C30H35F6N3O4/c1-17(2)39(27(40)20-6-4-18(3)5-7-20)24-14-23(31)25(13-21(24)28(41)42)43-26-22(30(34,35)36)12-19(15-37-26)16-38-10-8-29(32,33)9-11-38/h12-15,17-18,20H,4-11,16H2,1-3H3,(H,41,42)
InChIKeyBERKVCJFCRVGPZ-UHFFFAOYSA-N
XLogP7.53
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 25188103) is 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CN4CCC(F)(F)CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is BERKVCJFCRVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N3O4/c1-17(2)39(27(40)20-6-4-18(3)5-7-20)24-14-23(31)25(13-21(24)28(41)42)43-26-22(30(34,35)36)12-19(15-37-26)16-38-10-8-29(32,33)9-11-38/h12-15,17-18,20H,4-11,16H2,1-3H3,(H,41,42).
What are the key properties of 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 615.62 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 25188103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).