tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate

C32H39F4N3O6 — CID 59569151

IUPACtert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H39F4N3O6/c1-19-8-10-20(11-9-19)28(40)39(21-12-15-38(16-13-21)30(42)45-31(2,3)4)25-18-24(33)26(17-22(25)29(41)43-5)44-27-23(32(34,35)36)7-6-14-37-27/h6-7,14,17-21H,8-13,15-16H2,1-5H3
InChIKeyHPUVMIDMIVXGKR-UHFFFAOYSA-N
MW637.67 g/mol
LogP7.38
Rot. Bonds6

About tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate (PubChem CID 59569151) has the molecular formula C32H39F4N3O6 and a molecular weight of 637.67 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate
PubChem CID59569151
Molecular FormulaC32H39F4N3O6
Molecular Weight637.67 g/mol
Exact Mass637.28
IUPAC Nametert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H39F4N3O6/c1-19-8-10-20(11-9-19)28(40)39(21-12-15-38(16-13-21)30(42)45-31(2,3)4)25-18-24(33)26(17-22(25)29(41)43-5)44-27-23(32(34,35)36)7-6-14-37-27/h6-7,14,17-21H,8-13,15-16H2,1-5H3
InChIKeyHPUVMIDMIVXGKR-UHFFFAOYSA-N
XLogP7.38
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 59569165
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
CID 143819410
methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115798
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
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
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 59569157
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25189198
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
tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride
CID 160504542
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate (CID 59569151) is tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate is COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate?
The InChIKey is HPUVMIDMIVXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F4N3O6/c1-19-8-10-20(11-9-19)28(40)39(21-12-15-38(16-13-21)30(42)45-31(2,3)4)25-18-24(33)26(17-22(25)29(41)43-5)44-27-23(32(34,35)36)7-6-14-37-27/h6-7,14,17-21H,8-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate has a molecular weight of 637.67 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 59569151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).