N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide

C19H23F3N2O3 — CID 129216330

IUPACN-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide
SMILESC[C@@](CC(N)=O)(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C19H23F3N2O3/c1-18(9-16(23)25,13-5-6-13)24-17(26)12-4-7-14(11-2-3-11)15(8-12)27-10-19(20,21)22/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,23,25)(H,24,26)/t18-/m0/s1
InChIKeyQDEDKWNDYLLVND-SFHVURJKSA-N
MW384.40 g/mol
LogP3.28
Rot. Bonds8

About N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide

N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 129216330) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID129216330
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC NameN-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide
SMILESC[C@@](CC(N)=O)(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C19H23F3N2O3/c1-18(9-16(23)25,13-5-6-13)24-17(26)12-4-7-14(11-2-3-11)15(8-12)27-10-19(20,21)22/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,23,25)(H,24,26)/t18-/m0/s1
InChIKeyQDEDKWNDYLLVND-SFHVURJKSA-N
XLogP3.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide (CID 129216330) is N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide is C[C@@](CC(N)=O)(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)c1)C1CC1.
What is the InChIKey of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is QDEDKWNDYLLVND-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-18(9-16(23)25,13-5-6-13)24-17(26)12-4-7-14(11-2-3-11)15(8-12)27-10-19(20,21)22/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide?
N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 384.40 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 129216330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).