(3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

C16H12F4N2O2S — CID 134412038

IUPAC(3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2csc(C(F)F)c2)[C@H]1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C16H12F4N2O2S/c17-9-2-1-3-10(13(9)18)22-16(24)12-8(5-21-15(12)23)7-4-11(14(19)20)25-6-7/h1-4,6,8,12,14H,5H2,(H,21,23)(H,22,24)/t8-,12-/m1/s1
InChIKeyKRRPKACNWIWIBC-PRHODGIISA-N
MW372.34 g/mol
LogP3.43
Rot. Bonds4

About (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412038) has the molecular formula C16H12F4N2O2S and a molecular weight of 372.34 g/mol. Its IUPAC name is (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134412038
Molecular FormulaC16H12F4N2O2S
Molecular Weight372.34 g/mol
Exact Mass372.06
IUPAC Name(3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2csc(C(F)F)c2)[C@H]1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C16H12F4N2O2S/c17-9-2-1-3-10(13(9)18)22-16(24)12-8(5-21-15(12)23)7-4-11(14(19)20)25-6-7/h1-4,6,8,12,14H,5H2,(H,21,23)(H,22,24)/t8-,12-/m1/s1
InChIKeyKRRPKACNWIWIBC-PRHODGIISA-N
XLogP3.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 134412038) is (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is O=C1NC[C@H](c2csc(C(F)F)c2)[C@H]1C(=O)Nc1cccc(F)c1F.
What is the InChIKey of (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is KRRPKACNWIWIBC-PRHODGIISA-N. The full InChI is InChI=1S/C16H12F4N2O2S/c17-9-2-1-3-10(13(9)18)22-16(24)12-8(5-21-15(12)23)7-4-11(14(19)20)25-6-7/h1-4,6,8,12,14H,5H2,(H,21,23)(H,22,24)/t8-,12-/m1/s1.
What are the key properties of (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 372.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[5-(difluoromethyl)thiophen-3-yl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).