(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H21F3N4O — CID 120963403

IUPAC(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)NCc2ccnc(N(C)C)c2)C1
InChIInChI=1S/C15H21F3N4O/c1-21(2)13-6-10(4-5-19-13)7-20-14(23)11-8-22(3)9-12(11)15(16,17)18/h4-6,11-12H,7-9H2,1-3H3,(H,20,23)/t11-,12-/m1/s1
InChIKeySEBLBXMIZYTLDJ-VXGBXAGGSA-N
MW330.35 g/mol
LogP1.50
Rot. Bonds4

About (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963403) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963403
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)NCc2ccnc(N(C)C)c2)C1
InChIInChI=1S/C15H21F3N4O/c1-21(2)13-6-10(4-5-19-13)7-20-14(23)11-8-22(3)9-12(11)15(16,17)18/h4-6,11-12H,7-9H2,1-3H3,(H,20,23)/t11-,12-/m1/s1
InChIKeySEBLBXMIZYTLDJ-VXGBXAGGSA-N
XLogP1.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963466
(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963469
(3R)-3-acetamido-N-[[2-(dimethylamino)-4-pyridinyl]methyl]piperidine-1-carboxamide
CID 97098486
(3R)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 94147067
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea
CID 95132243
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 86870775
(4R)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 94022869
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
CID 97311356
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46417928

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963403) is (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN1C[C@@H](C(F)(F)F)[C@H](C(=O)NCc2ccnc(N(C)C)c2)C1.
What is the InChIKey of (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is SEBLBXMIZYTLDJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-21(2)13-6-10(4-5-19-13)7-20-14(23)11-8-22(3)9-12(11)15(16,17)18/h4-6,11-12H,7-9H2,1-3H3,(H,20,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).