(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide

C17H21F3N2O2 — CID 110203737

IUPAC(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H21F3N2O2/c1-24-9-11-7-22(8-13(11)17(23)21-12-2-3-12)6-10-4-14(18)16(20)15(19)5-10/h4-5,11-13H,2-3,6-9H2,1H3,(H,21,23)/t11-,13+/m0/s1
InChIKeyPBGXPOWBNSQTJH-WCQYABFASA-N
MW342.36 g/mol
LogP2.08
Rot. Bonds6

About (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110203737) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110203737
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H21F3N2O2/c1-24-9-11-7-22(8-13(11)17(23)21-12-2-3-12)6-10-4-14(18)16(20)15(19)5-10/h4-5,11-13H,2-3,6-9H2,1H3,(H,21,23)/t11-,13+/m0/s1
InChIKeyPBGXPOWBNSQTJH-WCQYABFASA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide (CID 110203737) is (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is PBGXPOWBNSQTJH-WCQYABFASA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-24-9-11-7-22(8-13(11)17(23)21-12-2-3-12)6-10-4-14(18)16(20)15(19)5-10/h4-5,11-13H,2-3,6-9H2,1H3,(H,21,23)/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).