methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid

C19H26ClF3N2O5 — CID 68954194

IUPACmethyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)NCCO[C@@H](c1cc(Cl)ccc1C)[C@@H]1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O3.C2HF3O2/c1-12-5-6-14(18)10-15(12)16(13-4-3-7-19-11-13)23-9-8-20-17(21)22-2;3-2(4,5)1(6)7/h5-6,10,13,16,19H,3-4,7-9,11H2,1-2H3,(H,20,21);(H,6,7)/t13-,16-;/m1./s1
InChIKeyFCYYNCUUOPRZET-OALZAMAHSA-N
MW454.87 g/mol
LogP3.70
Rot. Bonds6

About methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 68954194) has the molecular formula C19H26ClF3N2O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID68954194
Molecular FormulaC19H26ClF3N2O5
Molecular Weight454.87 g/mol
Exact Mass454.15
IUPAC Namemethyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)NCCO[C@@H](c1cc(Cl)ccc1C)[C@@H]1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O3.C2HF3O2/c1-12-5-6-14(18)10-15(12)16(13-4-3-7-19-11-13)23-9-8-20-17(21)22-2;3-2(4,5)1(6)7/h5-6,10,13,16,19H,3-4,7-9,11H2,1-2H3,(H,20,21);(H,6,7)/t13-,16-;/m1./s1
InChIKeyFCYYNCUUOPRZET-OALZAMAHSA-N
XLogP3.70
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 68954194) is methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)NCCO[C@@H](c1cc(Cl)ccc1C)[C@@H]1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is FCYYNCUUOPRZET-OALZAMAHSA-N. The full InChI is InChI=1S/C17H25ClN2O3.C2HF3O2/c1-12-5-6-14(18)10-15(12)16(13-4-3-7-19-11-13)23-9-8-20-17(21)22-2;3-2(4,5)1(6)7/h5-6,10,13,16,19H,3-4,7-9,11H2,1-2H3,(H,20,21);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 454.87 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).