2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

C19H20ClF3N2O2 — CID 69076306

IUPAC2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1Oc1ccccc1)N(CC(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C19H19F3N2O2.ClH/c20-19(21,22)13-24(14-10-11-23-12-14)18(25)16-8-4-5-9-17(16)26-15-6-2-1-3-7-15;/h1-9,14,23H,10-13H2;1H/t14-;/m0./s1
InChIKeyKBNAMUFLJJYRJD-UQKRIMTDSA-N
MW400.83 g/mol
LogP4.27
Rot. Bonds5

About 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (PubChem CID 69076306) has the molecular formula C19H20ClF3N2O2 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
PubChem CID69076306
Molecular FormulaC19H20ClF3N2O2
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1Oc1ccccc1)N(CC(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C19H19F3N2O2.ClH/c20-19(21,22)13-24(14-10-11-23-12-14)18(25)16-8-4-5-9-17(16)26-15-6-2-1-3-7-15;/h1-9,14,23H,10-13H2;1H/t14-;/m0./s1
InChIKeyKBNAMUFLJJYRJD-UQKRIMTDSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenoxy-N-pyrrolidin-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 72983499
N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 87679944
2-phenoxy-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 11610150
2-ethoxy-N-ethyl-N-pyrrolidin-3-ylbenzamide
CID 55026177
2-methyl-N-[(2-phenoxyphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 11709831
N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61410101
N-methyl-2-phenylmethoxy-N-pyrrolidin-3-ylbenzamide
CID 72544793
4-phenoxy-N-propyl-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 119531895
2-fluoro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 90554720
(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 68916441
N-(2-amino-2-oxoethyl)-2-hydroxy-3-methoxy-N-pyrrolidin-3-ylbenzamide
CID 60806691
N-propyl-N-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114610258

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The IUPAC name of 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (CID 69076306) is 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The canonical SMILES for 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is Cl.O=C(c1ccccc1Oc1ccccc1)N(CC(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The InChIKey is KBNAMUFLJJYRJD-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H19F3N2O2.ClH/c20-19(21,22)13-24(14-10-11-23-12-14)18(25)16-8-4-5-9-17(16)26-15-6-2-1-3-7-15;/h1-9,14,23H,10-13H2;1H/t14-;/m0./s1.
What are the key properties of 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride has a molecular weight of 400.83 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is sourced from PubChem (CID 69076306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).