(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C18H18F2N2O2S — CID 96543522

IUPAC(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCCN1C[C@@H](C(=O)N(Cc2cccs2)c2ccc(F)cc2F)CC1=O
InChIInChI=1S/C18H18F2N2O2S/c1-2-21-10-12(8-17(21)23)18(24)22(11-14-4-3-7-25-14)16-6-5-13(19)9-15(16)20/h3-7,9,12H,2,8,10-11H2,1H3/t12-/m0/s1
InChIKeyVRVKZFDFDAGFMN-LBPRGKRZSA-N
MW364.42 g/mol
LogP3.43
Rot. Bonds5

About (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 96543522) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID96543522
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCCN1C[C@@H](C(=O)N(Cc2cccs2)c2ccc(F)cc2F)CC1=O
InChIInChI=1S/C18H18F2N2O2S/c1-2-21-10-12(8-17(21)23)18(24)22(11-14-4-3-7-25-14)16-6-5-13(19)9-15(16)20/h3-7,9,12H,2,8,10-11H2,1H3/t12-/m0/s1
InChIKeyVRVKZFDFDAGFMN-LBPRGKRZSA-N
XLogP3.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(N-(1-ethyl-5-oxopyrrolidine-3-carbonyl)anilino)acetic acid
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1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-fluorophenyl]ethanone
CID 61449250
N-ethyl-5-oxo-1-pentan-3-yl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 112826778
4-(difluoromethylsulfonyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 96543522) is (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is CCN1C[C@@H](C(=O)N(Cc2cccs2)c2ccc(F)cc2F)CC1=O.
What is the InChIKey of (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is VRVKZFDFDAGFMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-2-21-10-12(8-17(21)23)18(24)22(11-14-4-3-7-25-14)16-6-5-13(19)9-15(16)20/h3-7,9,12H,2,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 96543522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).