tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate

C19H25F4N3O3 — CID 78889548

IUPACtert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H25F4N3O3/c1-18(2,3)29-17(28)26-8-6-14(7-9-26)25-16(27)24-11-12-4-5-13(20)10-15(12)19(21,22)23/h4-5,10,14H,6-9,11H2,1-3H3,(H2,24,25,27)
InChIKeyCQZQGWRLTIWNAX-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 78889548) has the molecular formula C19H25F4N3O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID78889548
Molecular FormulaC19H25F4N3O3
Molecular Weight419.42 g/mol
Exact Mass419.18
IUPAC Nametert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H25F4N3O3/c1-18(2,3)29-17(28)26-8-6-14(7-9-26)25-16(27)24-11-12-4-5-13(20)10-15(12)19(21,22)23/h4-5,10,14H,6-9,11H2,1-3H3,(H2,24,25,27)
InChIKeyCQZQGWRLTIWNAX-UHFFFAOYSA-N
XLogP4.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044997
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253375
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 4-[(4-methylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108893156
tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108900871
tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate
CID 67272145
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate (CID 78889548) is tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is CQZQGWRLTIWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N3O3/c1-18(2,3)29-17(28)26-8-6-14(7-9-26)25-16(27)24-11-12-4-5-13(20)10-15(12)19(21,22)23/h4-5,10,14H,6-9,11H2,1-3H3,(H2,24,25,27).
What are the key properties of tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 78889548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).