methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C27H31F4N3O4 — CID 59569165

IUPACmethyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1
InChIInChI=1S/C27H31F4N3O4/c1-16-5-7-17(8-6-16)25(35)34(18-9-12-32-13-10-18)22-15-21(28)23(14-19(22)26(36)37-2)38-24-20(27(29,30)31)4-3-11-33-24/h3-4,11,14-18,32H,5-10,12-13H2,1-2H3
InChIKeyYWYIELBDESIKFX-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.73
Rot. Bonds6

About methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 59569165) has the molecular formula C27H31F4N3O4 and a molecular weight of 537.55 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID59569165
Molecular FormulaC27H31F4N3O4
Molecular Weight537.55 g/mol
Exact Mass537.23
IUPAC Namemethyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1
InChIInChI=1S/C27H31F4N3O4/c1-16-5-7-17(8-6-16)25(35)34(18-9-12-32-13-10-18)22-15-21(28)23(14-19(22)26(36)37-2)38-24-20(27(29,30)31)4-3-11-33-24/h3-4,11,14-18,32H,5-10,12-13H2,1-2H3
InChIKeyYWYIELBDESIKFX-UHFFFAOYSA-N
XLogP5.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate
CID 59569151
methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115798
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
CID 143819410
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115775
2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25185891
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 58115781
methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate
CID 143819281
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 59569157
methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate
CID 143758398
amino-[N-chloro-2-methoxycarbonyl-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]azanide
CID 59665164
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115604
2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate
CID 158759676

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 59569165) is methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.
What is the InChIKey of methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is YWYIELBDESIKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O4/c1-16-5-7-17(8-6-16)25(35)34(18-9-12-32-13-10-18)22-15-21(28)23(14-19(22)26(36)37-2)38-24-20(27(29,30)31)4-3-11-33-24/h3-4,11,14-18,32H,5-10,12-13H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 537.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 59569165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).