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

C18H23F3N2O2 — CID 110203733

IUPAC(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C18H23F3N2O2/c1-25-11-13-9-23(10-16(13)17(24)22-15-5-6-15)8-12-3-2-4-14(7-12)18(19,20)21/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,22,24)/t13-,16+/m0/s1
InChIKeyXGCUZZAUHXOBFL-XJKSGUPXSA-N
MW356.39 g/mol
LogP2.68
Rot. Bonds6

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

(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 110203733) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID110203733
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C18H23F3N2O2/c1-25-11-13-9-23(10-16(13)17(24)22-15-5-6-15)8-12-3-2-4-14(7-12)18(19,20)21/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,22,24)/t13-,16+/m0/s1
InChIKeyXGCUZZAUHXOBFL-XJKSGUPXSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 110203733) is (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is XGCUZZAUHXOBFL-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-25-11-13-9-23(10-16(13)17(24)22-15-5-6-15)8-12-3-2-4-14(7-12)18(19,20)21/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,22,24)/t13-,16+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-4-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 2.68, 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-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).