propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate

C22H30ClF3N2O2 — CID 68849203

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1CC(NCc2cc(Cl)cc(C(F)(F)F)c2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C22H30ClF3N2O2/c1-5-7-20-12-18(11-19(6-2)28(20)21(29)30-14(3)4)27-13-15-8-16(22(24,25)26)10-17(23)9-15/h5,8-10,14,18-20,27H,1,6-7,11-13H2,2-4H3
InChIKeyPOVGLLUTMZWQIB-UHFFFAOYSA-N
MW446.94 g/mol
LogP6.18
Rot. Bonds7

About propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate (PubChem CID 68849203) has the molecular formula C22H30ClF3N2O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
PubChem CID68849203
Molecular FormulaC22H30ClF3N2O2
Molecular Weight446.94 g/mol
Exact Mass446.19
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1CC(NCc2cc(Cl)cc(C(F)(F)F)c2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C22H30ClF3N2O2/c1-5-7-20-12-18(11-19(6-2)28(20)21(29)30-14(3)4)27-13-15-8-16(22(24,25)26)10-17(23)9-15/h5,8-10,14,18-20,27H,1,6-7,11-13H2,2-4H3
InChIKeyPOVGLLUTMZWQIB-UHFFFAOYSA-N
XLogP6.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate (CID 68849203) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate is C=CCC1CC(NCc2cc(Cl)cc(C(F)(F)F)c2)CC(CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is POVGLLUTMZWQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF3N2O2/c1-5-7-20-12-18(11-19(6-2)28(20)21(29)30-14(3)4)27-13-15-8-16(22(24,25)26)10-17(23)9-15/h5,8-10,14,18-20,27H,1,6-7,11-13H2,2-4H3.
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 446.94 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 68849203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).