N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide

C18H21F6N3O3 — CID 89088829

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC(NC(=O)CO)CC1
InChIInChI=1S/C18H21F6N3O3/c1-26(16(30)27-4-2-14(3-5-27)25-15(29)10-28)9-11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,14,28H,2-5,9-10H2,1H3,(H,25,29)
InChIKeyOBVAYMBXMBIEIY-UHFFFAOYSA-N
MW441.37 g/mol
LogP2.85
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide (PubChem CID 89088829) has the molecular formula C18H21F6N3O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
PubChem CID89088829
Molecular FormulaC18H21F6N3O3
Molecular Weight441.37 g/mol
Exact Mass441.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC(NC(=O)CO)CC1
InChIInChI=1S/C18H21F6N3O3/c1-26(16(30)27-4-2-14(3-5-27)25-15(29)10-28)9-11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,14,28H,2-5,9-10H2,1H3,(H,25,29)
InChIKeyOBVAYMBXMBIEIY-UHFFFAOYSA-N
XLogP2.85
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide (CID 89088829) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC(NC(=O)CO)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
The InChIKey is OBVAYMBXMBIEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O3/c1-26(16(30)27-4-2-14(3-5-27)25-15(29)10-28)9-11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,14,28H,2-5,9-10H2,1H3,(H,25,29).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 89088829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).