(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C23H26F3N3O2 — CID 124858333

IUPAC(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2/c1-27-21(30)18-10-8-17(9-11-18)12-28(2)22(31)19-14-29(15-20(19)23(24,25)26)13-16-6-4-3-5-7-16/h3-11,19-20H,12-15H2,1-2H3,(H,27,30)/t19-,20+/m0/s1
InChIKeyNONATOUIECKAPG-VQTJNVASSA-N
MW433.47 g/mol
LogP3.32
Rot. Bonds6

About (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 124858333) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID124858333
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2/c1-27-21(30)18-10-8-17(9-11-18)12-28(2)22(31)19-14-29(15-20(19)23(24,25)26)13-16-6-4-3-5-7-16/h3-11,19-20H,12-15H2,1-2H3,(H,27,30)/t19-,20+/m0/s1
InChIKeyNONATOUIECKAPG-VQTJNVASSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948397
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CID 8964688
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
4-[[[2-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-N-methylbenzamide
CID 51292326
1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-phenylpyrazole-4-carboxamide
CID 38746467
1-benzoyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 136524417
N-benzyl-N-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 131709262
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 99797997
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 97352022

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 124858333) is (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)cc1.
What is the InChIKey of (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is NONATOUIECKAPG-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-27-21(30)18-10-8-17(9-11-18)12-28(2)22(31)19-14-29(15-20(19)23(24,25)26)13-16-6-4-3-5-7-16/h3-11,19-20H,12-15H2,1-2H3,(H,27,30)/t19-,20+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124858333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).