(2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide

C16H17Cl2F3N2O3 — CID 97249288

IUPAC(2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1)N1CCCC1=O
InChIInChI=1S/C16H17Cl2F3N2O3/c1-2-12(23-5-3-4-13(23)24)15(25)22-9-6-10(17)14(11(18)7-9)26-8-16(19,20)21/h6-7,12H,2-5,8H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyJTEISUGWBUABOI-LBPRGKRZSA-N
MW413.22 g/mol
LogP4.27
Rot. Bonds6

About (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 97249288) has the molecular formula C16H17Cl2F3N2O3 and a molecular weight of 413.22 g/mol. Its IUPAC name is (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID97249288
Molecular FormulaC16H17Cl2F3N2O3
Molecular Weight413.22 g/mol
Exact Mass412.06
IUPAC Name(2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1)N1CCCC1=O
InChIInChI=1S/C16H17Cl2F3N2O3/c1-2-12(23-5-3-4-13(23)24)15(25)22-9-6-10(17)14(11(18)7-9)26-8-16(19,20)21/h6-7,12H,2-5,8H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyJTEISUGWBUABOI-LBPRGKRZSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-chloro-4-nitrophenyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 97338133
N-(2-chloro-4-methoxyphenyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71867206
(2R)-N-hydroxy-2-(2-oxopyrrolidin-1-yl)butanamide
CID 135817952
(2R)-N-(5-chloro-1,3-thiazol-2-yl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 96525370
(2S)-N-[3-[(R)-methylsulfinyl]phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95943755
(2R)-N-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95906047
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
N-(2-methyl-1,3-benzoxazol-6-yl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71991480
N-(3-bromo-2-pyridinyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71980567
N-ethyl-2-(2-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 75496726
N-[1-(2-fluorophenyl)pyrazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71921698
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide (CID 97249288) is (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(=O)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1)N1CCCC1=O.
What is the InChIKey of (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is JTEISUGWBUABOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O3/c1-2-12(23-5-3-4-13(23)24)15(25)22-9-6-10(17)14(11(18)7-9)26-8-16(19,20)21/h6-7,12H,2-5,8H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 413.22 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 97249288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).