(2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide

C17H17F5N2O3 — CID 129216363

IUPAC(2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESO=C(NC(=O)[C@@H]1CC(F)(F)CN1)c1ccc(C2CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C17H17F5N2O3/c18-16(19)6-12(23-7-16)15(26)24-14(25)10-3-4-11(9-1-2-9)13(5-10)27-8-17(20,21)22/h3-5,9,12,23H,1-2,6-8H2,(H,24,25,26)/t12-/m0/s1
InChIKeyYNQTXVWUIVMVQU-LBPRGKRZSA-N
MW392.32 g/mol
LogP2.76
Rot. Bonds5

About (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 129216363) has the molecular formula C17H17F5N2O3 and a molecular weight of 392.32 g/mol. Its IUPAC name is (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID129216363
Molecular FormulaC17H17F5N2O3
Molecular Weight392.32 g/mol
Exact Mass392.12
IUPAC Name(2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESO=C(NC(=O)[C@@H]1CC(F)(F)CN1)c1ccc(C2CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C17H17F5N2O3/c18-16(19)6-12(23-7-16)15(26)24-14(25)10-3-4-11(9-1-2-9)13(5-10)27-8-17(20,21)22/h3-5,9,12,23H,1-2,6-8H2,(H,24,25,26)/t12-/m0/s1
InChIKeyYNQTXVWUIVMVQU-LBPRGKRZSA-N
XLogP2.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 129216363) is (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide is O=C(NC(=O)[C@@H]1CC(F)(F)CN1)c1ccc(C2CC2)c(OCC(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is YNQTXVWUIVMVQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F5N2O3/c18-16(19)6-12(23-7-16)15(26)24-14(25)10-3-4-11(9-1-2-9)13(5-10)27-8-17(20,21)22/h3-5,9,12,23H,1-2,6-8H2,(H,24,25,26)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 129216363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).