(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide

C18H25F3N2O2S — CID 87831188

IUPAC(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide
SMILESCCCCN(C)C(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C18H25F3N2O2S/c1-3-4-5-22(2)18(24)23-9-14(26)7-13(23)11-25-10-12-6-16(20)17(21)8-15(12)19/h6,8,13-14,26H,3-5,7,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyYFQLOMZNXPRGHI-UONOGXRCSA-N
MW390.47 g/mol
LogP3.85
Rot. Bonds7

About (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide

(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide (PubChem CID 87831188) has the molecular formula C18H25F3N2O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide
PubChem CID87831188
Molecular FormulaC18H25F3N2O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC Name(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide
SMILESCCCCN(C)C(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C18H25F3N2O2S/c1-3-4-5-22(2)18(24)23-9-14(26)7-13(23)11-25-10-12-6-16(20)17(21)8-15(12)19/h6,8,13-14,26H,3-5,7,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyYFQLOMZNXPRGHI-UONOGXRCSA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide (CID 87831188) is (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide is CCCCN(C)C(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide?
The InChIKey is YFQLOMZNXPRGHI-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25F3N2O2S/c1-3-4-5-22(2)18(24)23-9-14(26)7-13(23)11-25-10-12-6-16(20)17(21)8-15(12)19/h6,8,13-14,26H,3-5,7,9-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide?
(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 87831188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).