(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C16H20F3N3O2 — CID 120963584

IUPAC(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN(C)Cc1cccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1
InChIInChI=1S/C16H20F3N3O2/c1-21(2)7-10-4-3-5-11(6-10)15(24)22-8-12(14(20)23)13(9-22)16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H2,20,23)/t12-,13-/m1/s1
InChIKeyDIDJLCJUSUEIMA-CHWSQXEVSA-N
MW343.35 g/mol
LogP1.48
Rot. Bonds4

About (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963584) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963584
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN(C)Cc1cccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1
InChIInChI=1S/C16H20F3N3O2/c1-21(2)7-10-4-3-5-11(6-10)15(24)22-8-12(14(20)23)13(9-22)16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H2,20,23)/t12-,13-/m1/s1
InChIKeyDIDJLCJUSUEIMA-CHWSQXEVSA-N
XLogP1.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963572
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
[3-[(dimethylamino)methyl]phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575046
[3-[(dimethylamino)methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 119073175
[3-[(dimethylamino)methyl]phenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612772
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid
CID 74237686
(3S,4S)-1-[3-(propanoylamino)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950477
(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949528
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963638

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963584) is (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN(C)Cc1cccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1.
What is the InChIKey of (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is DIDJLCJUSUEIMA-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-21(2)7-10-4-3-5-11(6-10)15(24)22-8-12(14(20)23)13(9-22)16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H2,20,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).