N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H23ClF3N3O2 — CID 70697571

IUPACN-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)14-29-10-2-5-19(29)12-27-20(30)13-28-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,30)(H,28,31)/t19-/m1/s1
InChIKeyXAFZUHZKNKPLQG-LJQANCHMSA-N
MW453.89 g/mol
LogP3.87
Rot. Bonds7

About N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 70697571) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID70697571
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC NameN-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)14-29-10-2-5-19(29)12-27-20(30)13-28-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,30)(H,28,31)/t19-/m1/s1
InChIKeyXAFZUHZKNKPLQG-LJQANCHMSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 70697571) is N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XAFZUHZKNKPLQG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)14-29-10-2-5-19(29)12-27-20(30)13-28-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,30)(H,28,31)/t19-/m1/s1.
What are the key properties of N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 453.89 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70697571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).