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

C19H21ClF2N2O2 — CID 87679944

IUPACN-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1Oc1ccccc1)N(CC(F)F)[C@H]1CCNC1
InChIInChI=1S/C19H20F2N2O2.ClH/c20-18(21)13-23(14-10-11-22-12-14)19(24)16-8-4-5-9-17(16)25-15-6-2-1-3-7-15;/h1-9,14,18,22H,10-13H2;1H/t14-;/m0./s1
InChIKeyWEMBPTVMHUHTEB-UQKRIMTDSA-N
MW382.84 g/mol
LogP3.97
Rot. Bonds6

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

N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride (PubChem CID 87679944) has the molecular formula C19H21ClF2N2O2 and a molecular weight of 382.84 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
PubChem CID87679944
Molecular FormulaC19H21ClF2N2O2
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC NameN-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1Oc1ccccc1)N(CC(F)F)[C@H]1CCNC1
InChIInChI=1S/C19H20F2N2O2.ClH/c20-18(21)13-23(14-10-11-22-12-14)19(24)16-8-4-5-9-17(16)25-15-6-2-1-3-7-15;/h1-9,14,18,22H,10-13H2;1H/t14-;/m0./s1
InChIKeyWEMBPTVMHUHTEB-UQKRIMTDSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenoxy-N-[(3S)-pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 69076306
2-phenoxy-N-pyrrolidin-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 72983499
2-phenoxy-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 11610150
2-methyl-N-[(2-phenoxyphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 11709831
2-ethoxy-N-ethyl-N-pyrrolidin-3-ylbenzamide
CID 55026177
but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 69059391
N-ethyl-2-methylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 79217551
N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]naphthalene-2-carboxamide;hydrochloride
CID 69121731
N-methyl-2-phenylmethoxy-N-pyrrolidin-3-ylbenzamide
CID 72544793
(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 68916441
2-phenyl-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119532603
4-phenoxy-N-propyl-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 119531895

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride?
The IUPAC name of N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride (CID 87679944) is N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride?
The canonical SMILES for N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride is Cl.O=C(c1ccccc1Oc1ccccc1)N(CC(F)F)[C@H]1CCNC1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride?
The InChIKey is WEMBPTVMHUHTEB-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H20F2N2O2.ClH/c20-18(21)13-23(14-10-11-22-12-14)19(24)16-8-4-5-9-17(16)25-15-6-2-1-3-7-15;/h1-9,14,18,22H,10-13H2;1H/t14-;/m0./s1.
What are the key properties of N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride?
N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride has a molecular weight of 382.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 87679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).