(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C22H26F3N3O — CID 99797997

IUPAC(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C22H26F3N3O/c1-15-11-17(27(2)3)9-10-20(15)26-21(29)18-13-28(14-19(18)22(23,24)25)12-16-7-5-4-6-8-16/h4-11,18-19H,12-14H2,1-3H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyZMFPORHBLOOTLD-MOPGFXCFSA-N
MW405.46 g/mol
LogP4.31
Rot. Bonds5

About (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 99797997) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID99797997
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C22H26F3N3O/c1-15-11-17(27(2)3)9-10-20(15)26-21(29)18-13-28(14-19(18)22(23,24)25)12-16-7-5-4-6-8-16/h4-11,18-19H,12-14H2,1-3H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyZMFPORHBLOOTLD-MOPGFXCFSA-N
XLogP4.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858805
(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 100726377
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
CID 55704765
(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858333
[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 124858612
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423
3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550154
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
(4R)-3-benzoyl-N-[4-(dimethylamino)-2-methylphenyl]-1,3-thiazolidine-4-carboxamide
CID 55940652
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 99797997) is (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1cc(N(C)C)ccc1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZMFPORHBLOOTLD-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-15-11-17(27(2)3)9-10-20(15)26-21(29)18-13-28(14-19(18)22(23,24)25)12-16-7-5-4-6-8-16/h4-11,18-19H,12-14H2,1-3H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 99797997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).