(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

C21H25F3N4O — CID 155554013

IUPAC(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)nc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H25F3N4O/c1-13(14-4-7-16(8-5-14)28(2)3)27-20(29)18-12-25-11-17(18)15-6-9-19(26-10-15)21(22,23)24/h4-10,13,17-18,25H,11-12H2,1-3H3,(H,27,29)/t13-,17-,18+/m0/s1
InChIKeyWNUOARVONLZPJK-DOPJRALCSA-N
MW406.45 g/mol
LogP3.35
Rot. Bonds5

About (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 155554013) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID155554013
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)nc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H25F3N4O/c1-13(14-4-7-16(8-5-14)28(2)3)27-20(29)18-12-25-11-17(18)15-6-9-19(26-10-15)21(22,23)24/h4-10,13,17-18,25H,11-12H2,1-3H3,(H,27,29)/t13-,17-,18+/m0/s1
InChIKeyWNUOARVONLZPJK-DOPJRALCSA-N
XLogP3.35
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 155554013) is (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)nc1)c1ccc(N(C)C)cc1.
What is the InChIKey of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is WNUOARVONLZPJK-DOPJRALCSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-13(14-4-7-16(8-5-14)28(2)3)27-20(29)18-12-25-11-17(18)15-6-9-19(26-10-15)21(22,23)24/h4-10,13,17-18,25H,11-12H2,1-3H3,(H,27,29)/t13-,17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155554013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).