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

C16H22ClF3N2O3 — CID 120927123

IUPAC(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOCCOc1ccccc1CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N2O3.ClH/c1-23-6-7-24-14-5-3-2-4-11(14)8-21-15(22)12-9-20-10-13(12)16(17,18)19;/h2-5,12-13,20H,6-10H2,1H3,(H,21,22);1H/t12-,13-;/m1./s1
InChIKeyOMRSTXMKEPSSHH-OJERSXHUSA-N
MW382.81 g/mol
LogP2.15
Rot. Bonds7

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

(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120927123) has the molecular formula C16H22ClF3N2O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120927123
Molecular FormulaC16H22ClF3N2O3
Molecular Weight382.81 g/mol
Exact Mass382.13
IUPAC Name(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOCCOc1ccccc1CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N2O3.ClH/c1-23-6-7-24-14-5-3-2-4-11(14)8-21-15(22)12-9-20-10-13(12)16(17,18)19;/h2-5,12-13,20H,6-10H2,1H3,(H,21,22);1H/t12-,13-;/m1./s1
InChIKeyOMRSTXMKEPSSHH-OJERSXHUSA-N
XLogP2.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-N-[(2-cyclobutyloxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120934187
(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923563
2-N-(2-methoxyethyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132921
(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120935657
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119864927
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
2-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 55035674
N-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119736957
[2-(2-methoxyethoxy)phenyl]methylhydrazine
CID 105220831
2-amino-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120992179
2-N-[(2-methoxyphenyl)methyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109136490
4-methoxy-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119744427

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120927123) is (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is COCCOc1ccccc1CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl.
What is the InChIKey of (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is OMRSTXMKEPSSHH-OJERSXHUSA-N. The full InChI is InChI=1S/C16H21F3N2O3.ClH/c1-23-6-7-24-14-5-3-2-4-11(14)8-21-15(22)12-9-20-10-13(12)16(17,18)19;/h2-5,12-13,20H,6-10H2,1H3,(H,21,22);1H/t12-,13-;/m1./s1.
What are the key properties of (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120927123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).