2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide

C21H30F3N3O3S — CID 170758129

IUPAC2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide
SMILESCC(C)C(=O)NC(C(=O)N1CCC(c2nccs2)CC1)[C@@H](C)OCC1(C(F)(F)F)CC1
InChIInChI=1S/C21H30F3N3O3S/c1-13(2)17(28)26-16(14(3)30-12-20(6-7-20)21(22,23)24)19(29)27-9-4-15(5-10-27)18-25-8-11-31-18/h8,11,13-16H,4-7,9-10,12H2,1-3H3,(H,26,28)/t14-,16?/m1/s1
InChIKeyNYQALUCPUBIMGF-IURRXHLWSA-N
MW461.55 g/mol
LogP3.74
Rot. Bonds8

About 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide

2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide (PubChem CID 170758129) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide
PubChem CID170758129
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide
SMILESCC(C)C(=O)NC(C(=O)N1CCC(c2nccs2)CC1)[C@@H](C)OCC1(C(F)(F)F)CC1
InChIInChI=1S/C21H30F3N3O3S/c1-13(2)17(28)26-16(14(3)30-12-20(6-7-20)21(22,23)24)19(29)27-9-4-15(5-10-27)18-25-8-11-31-18/h8,11,13-16H,4-7,9-10,12H2,1-3H3,(H,26,28)/t14-,16?/m1/s1
InChIKeyNYQALUCPUBIMGF-IURRXHLWSA-N
XLogP3.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide (CID 170758129) is 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide is CC(C)C(=O)NC(C(=O)N1CCC(c2nccs2)CC1)[C@@H](C)OCC1(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide?
The InChIKey is NYQALUCPUBIMGF-IURRXHLWSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-13(2)17(28)26-16(14(3)30-12-20(6-7-20)21(22,23)24)19(29)27-9-4-15(5-10-27)18-25-8-11-31-18/h8,11,13-16H,4-7,9-10,12H2,1-3H3,(H,26,28)/t14-,16?/m1/s1.
What are the key properties of 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide?
2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide has a molecular weight of 461.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide is sourced from PubChem (CID 170758129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).