methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate

C18H22ClF3N2O4 — CID 58011548

IUPACmethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C18H22ClF3N2O4/c1-27-17(26)23-7-9-28-15(12-4-2-6-14(19)10-12)13-5-3-8-24(11-13)16(25)18(20,21)22/h2,4,6,10,13,15H,3,5,7-9,11H2,1H3,(H,23,26)/t13-,15+/m1/s1
InChIKeyBLXZBTNBMWUSER-HIFRSBDPSA-N
MW422.83 g/mol
LogP3.55
Rot. Bonds6

About methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 58011548) has the molecular formula C18H22ClF3N2O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID58011548
Molecular FormulaC18H22ClF3N2O4
Molecular Weight422.83 g/mol
Exact Mass422.12
IUPAC Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C18H22ClF3N2O4/c1-27-17(26)23-7-9-28-15(12-4-2-6-14(19)10-12)13-5-3-8-24(11-13)16(25)18(20,21)22/h2,4,6,10,13,15H,3,5,7-9,11H2,1H3,(H,23,26)/t13-,15+/m1/s1
InChIKeyBLXZBTNBMWUSER-HIFRSBDPSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate (CID 58011548) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is BLXZBTNBMWUSER-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22ClF3N2O4/c1-27-17(26)23-7-9-28-15(12-4-2-6-14(19)10-12)13-5-3-8-24(11-13)16(25)18(20,21)22/h2,4,6,10,13,15H,3,5,7-9,11H2,1H3,(H,23,26)/t13-,15+/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 422.83 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 58011548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).