(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide

C19H23BrF4N2O3 — CID 11431642

IUPAC(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
SMILESC[C@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C19H23BrF4N2O3/c1-10-15(14(27)9-29-10)26-17(28)13(8-18(2,3)21)25-16(19(22,23)24)11-4-6-12(20)7-5-11/h4-7,10,13,15-16,25H,8-9H2,1-3H3,(H,26,28)/t10-,13+,15+,16+/m1/s1
InChIKeyGVJZEAZLVFJSTG-AFCVYNCWSA-N
MW483.30 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide (PubChem CID 11431642) has the molecular formula C19H23BrF4N2O3 and a molecular weight of 483.30 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
PubChem CID11431642
Molecular FormulaC19H23BrF4N2O3
Molecular Weight483.30 g/mol
Exact Mass482.08
IUPAC Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
SMILESC[C@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C19H23BrF4N2O3/c1-10-15(14(27)9-29-10)26-17(28)13(8-18(2,3)21)25-16(19(22,23)24)11-4-6-12(20)7-5-11/h4-7,10,13,15-16,25H,8-9H2,1-3H3,(H,26,28)/t10-,13+,15+,16+/m1/s1
InChIKeyGVJZEAZLVFJSTG-AFCVYNCWSA-N
XLogP3.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide (CID 11431642) is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide is C[C@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The InChIKey is GVJZEAZLVFJSTG-AFCVYNCWSA-N. The full InChI is InChI=1S/C19H23BrF4N2O3/c1-10-15(14(27)9-29-10)26-17(28)13(8-18(2,3)21)25-16(19(22,23)24)11-4-6-12(20)7-5-11/h4-7,10,13,15-16,25H,8-9H2,1-3H3,(H,26,28)/t10-,13+,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide has a molecular weight of 483.30 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide is sourced from PubChem (CID 11431642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).