2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C14H15F5N2O3 — CID 178057362

IUPAC2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILES[2H]C1(C(N)=O)CC(OC)(C(F)(F)F)CN1c1ccc(F)c(F)c1OC
InChIInChI=1S/C14H15F5N2O3/c1-23-11-8(4-3-7(15)10(11)16)21-6-13(24-2,14(17,18)19)5-9(21)12(20)22/h3-4,9H,5-6H2,1-2H3,(H2,20,22)/i9D
InChIKeyLUSZBKKKHSZJJC-QOWOAITPSA-N
MW355.28 g/mol
LogP1.98
Rot. Bonds4

About 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide

2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 178057362) has the molecular formula C14H15F5N2O3 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID178057362
Molecular FormulaC14H15F5N2O3
Molecular Weight355.28 g/mol
Exact Mass355.11
IUPAC Name2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILES[2H]C1(C(N)=O)CC(OC)(C(F)(F)F)CN1c1ccc(F)c(F)c1OC
InChIInChI=1S/C14H15F5N2O3/c1-23-11-8(4-3-7(15)10(11)16)21-6-13(24-2,14(17,18)19)5-9(21)12(20)22/h3-4,9H,5-6H2,1-2H3,(H2,20,22)/i9D
InChIKeyLUSZBKKKHSZJJC-QOWOAITPSA-N
XLogP1.98
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 178057362) is 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide is [2H]C1(C(N)=O)CC(OC)(C(F)(F)F)CN1c1ccc(F)c(F)c1OC.
What is the InChIKey of 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is LUSZBKKKHSZJJC-QOWOAITPSA-N. The full InChI is InChI=1S/C14H15F5N2O3/c1-23-11-8(4-3-7(15)10(11)16)21-6-13(24-2,14(17,18)19)5-9(21)12(20)22/h3-4,9H,5-6H2,1-2H3,(H2,20,22)/i9D.
What are the key properties of 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 355.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 178057362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).