tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate

C26H35F6N3O4 — CID 76682975

IUPACtert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1CCCCC1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35F6N3O4/c1-24(2,3)39-23(37)35-11-9-16(10-12-35)33-18-7-5-6-8-19(18)34-22(36)21-17(26(30,31)32)13-15(25(27,28)29)14-20(21)38-4/h13-14,16,18-19,33H,5-12H2,1-4H3,(H,34,36)
InChIKeyZUSAXAXLIHSWFW-UHFFFAOYSA-N
MW567.57 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate (PubChem CID 76682975) has the molecular formula C26H35F6N3O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate
PubChem CID76682975
Molecular FormulaC26H35F6N3O4
Molecular Weight567.57 g/mol
Exact Mass567.25
IUPAC Nametert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1CCCCC1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35F6N3O4/c1-24(2,3)39-23(37)35-11-9-16(10-12-35)33-18-7-5-6-8-19(18)34-22(36)21-17(26(30,31)32)13-15(25(27,28)29)14-20(21)38-4/h13-14,16,18-19,33H,5-12H2,1-4H3,(H,34,36)
InChIKeyZUSAXAXLIHSWFW-UHFFFAOYSA-N
XLogP5.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 150286180
2-cyclopropyl-6-methoxy-N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 51001234
tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 163967221
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide
CID 162560112
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate (CID 76682975) is tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1CCCCC1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate?
The InChIKey is ZUSAXAXLIHSWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F6N3O4/c1-24(2,3)39-23(37)35-11-9-16(10-12-35)33-18-7-5-6-8-19(18)34-22(36)21-17(26(30,31)32)13-15(25(27,28)29)14-20(21)38-4/h13-14,16,18-19,33H,5-12H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 76682975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).