tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride

C40H42ClF6N3O8 — CID 160504542

IUPACtert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride
SMILESCOC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1[NH3+].[Cl-]
InChIInChI=1S/C25H29F3N2O5.C15H12F3NO3.ClH/c1-24(2,3)35-23(32)30-13-11-16(12-14-30)29-20-10-9-17(15-18(20)22(31)33-4)34-21-8-6-5-7-19(21)25(26,27)28;1-21-14(20)10-8-9(6-7-12(10)19)22-13-5-3-2-4-11(13)15(16,17)18;/h5-10,15-16,29H,11-14H2,1-4H3;2-8H,19H2,1H3;1H
InChIKeyZFEPZGMWVSDUPW-UHFFFAOYSA-N
MW842.23 g/mol
LogP6.26
Rot. Bonds8

About tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride

tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride (PubChem CID 160504542) has the molecular formula C40H42ClF6N3O8 and a molecular weight of 842.23 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride
PubChem CID160504542
Molecular FormulaC40H42ClF6N3O8
Molecular Weight842.23 g/mol
Exact Mass841.26
IUPAC Nametert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride
SMILESCOC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1[NH3+].[Cl-]
InChIInChI=1S/C25H29F3N2O5.C15H12F3NO3.ClH/c1-24(2,3)35-23(32)30-13-11-16(12-14-30)29-20-10-9-17(15-18(20)22(31)33-4)34-21-8-6-5-7-19(21)25(26,27)28;1-21-14(20)10-8-9(6-7-12(10)19)22-13-5-3-2-4-11(13)15(16,17)18;/h5-10,15-16,29H,11-14H2,1-4H3;2-8H,19H2,1H3;1H
InChIKeyZFEPZGMWVSDUPW-UHFFFAOYSA-N
XLogP6.26
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.23
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride?
The IUPAC name of tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride (CID 160504542) is tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride.
What is the SMILES notation for tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride?
The canonical SMILES for tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride is COC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1[NH3+].[Cl-].
What is the InChIKey of tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride?
The InChIKey is ZFEPZGMWVSDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5.C15H12F3NO3.ClH/c1-24(2,3)35-23(32)30-13-11-16(12-14-30)29-20-10-9-17(15-18(20)22(31)33-4)34-21-8-6-5-7-19(21)25(26,27)28;1-21-14(20)10-8-9(6-7-12(10)19)22-13-5-3-2-4-11(13)15(16,17)18;/h5-10,15-16,29H,11-14H2,1-4H3;2-8H,19H2,1H3;1H.
What are the key properties of tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride?
tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride has a molecular weight of 842.23 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride is sourced from PubChem (CID 160504542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).