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

C22H26F3N3O — CID 155548062

IUPAC(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H26F3N3O/c1-14(15-6-10-18(11-7-15)28(2)3)27-21(29)20-13-26-12-19(20)16-4-8-17(9-5-16)22(23,24)25/h4-11,14,19-20,26H,12-13H2,1-3H3,(H,27,29)/t14-,19-,20+/m0/s1
InChIKeyBNAUPWAOLQXQJZ-PNHOKKKMSA-N
MW405.46 g/mol
LogP3.95
Rot. Bonds5

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

(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 155548062) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID155548062
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H26F3N3O/c1-14(15-6-10-18(11-7-15)28(2)3)27-21(29)20-13-26-12-19(20)16-4-8-17(9-5-16)22(23,24)25/h4-11,14,19-20,26H,12-13H2,1-3H3,(H,27,29)/t14-,19-,20+/m0/s1
InChIKeyBNAUPWAOLQXQJZ-PNHOKKKMSA-N
XLogP3.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 155548062) is (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is BNAUPWAOLQXQJZ-PNHOKKKMSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-14(15-6-10-18(11-7-15)28(2)3)27-21(29)20-13-26-12-19(20)16-4-8-17(9-5-16)22(23,24)25/h4-11,14,19-20,26H,12-13H2,1-3H3,(H,27,29)/t14-,19-,20+/m0/s1.
What are the key properties of (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155548062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).