(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

C16H22ClF3N2O2 — CID 120923563

IUPAC(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCOCc1ccccc1CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N2O2.ClH/c1-2-23-10-12-6-4-3-5-11(12)7-21-15(22)13-8-20-9-14(13)16(17,18)19;/h3-6,13-14,20H,2,7-10H2,1H3,(H,21,22);1H/t13-,14-;/m1./s1
InChIKeyGSWUNUYOOWQTQR-DTPOWOMPSA-N
MW366.81 g/mol
LogP2.66
Rot. Bonds6

About (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120923563) has the molecular formula C16H22ClF3N2O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120923563
Molecular FormulaC16H22ClF3N2O2
Molecular Weight366.81 g/mol
Exact Mass366.13
IUPAC Name(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCOCc1ccccc1CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N2O2.ClH/c1-2-23-10-12-6-4-3-5-11(12)7-21-15(22)13-8-20-9-14(13)16(17,18)19;/h3-6,13-14,20H,2,7-10H2,1H3,(H,21,22);1H/t13-,14-;/m1./s1
InChIKeyGSWUNUYOOWQTQR-DTPOWOMPSA-N
XLogP2.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927123
(3S,4S)-N-[(2-cyclobutyloxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120934187
(4R)-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 124732054
(2R)-N-[[2-(ethoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 103795112
N-[[2-(ethoxymethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119718350
4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991453
N-[[2-(ethoxymethyl)phenyl]methyl]-3-methylpiperidine-3-carboxamide
CID 63130668
N-[[2-(ethoxymethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55596990
(2R,3S)-N-[[2-(ethoxymethyl)phenyl]methyl]-2-methylmorpholine-3-carboxamide
CID 120923560
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119286563
2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2-methylpropanamide
CID 61266399
2-hydroxy-N-[[2-(propoxymethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 110015310

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120923563) is (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is CCOCc1ccccc1CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl.
What is the InChIKey of (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is GSWUNUYOOWQTQR-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H21F3N2O2.ClH/c1-2-23-10-12-6-4-3-5-11(12)7-21-15(22)13-8-20-9-14(13)16(17,18)19;/h3-6,13-14,20H,2,7-10H2,1H3,(H,21,22);1H/t13-,14-;/m1./s1.
What are the key properties of (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120923563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).