2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C22H27F3N2O3S — CID 127022806

IUPAC2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC2CC2)cc1
InChIInChI=1S/C20H26N2OS.C2HF3O2/c1-2-4-16(5-3-1)12-18-13-22(14-20-21-9-11-24-20)10-8-19(18)23-15-17-6-7-17;3-2(4,5)1(6)7/h1-5,9,11,17-19H,6-8,10,12-15H2;(H,6,7)/t18-,19-;/m0./s1
InChIKeyYUYKHJMLZYJJSR-HLRBRJAUSA-N
MW456.53 g/mol
LogP4.64
Rot. Bonds7

About 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 127022806) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID127022806
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC2CC2)cc1
InChIInChI=1S/C20H26N2OS.C2HF3O2/c1-2-4-16(5-3-1)12-18-13-22(14-20-21-9-11-24-20)10-8-19(18)23-15-17-6-7-17;3-2(4,5)1(6)7/h1-5,9,11,17-19H,6-8,10,12-15H2;(H,6,7)/t18-,19-;/m0./s1
InChIKeyYUYKHJMLZYJJSR-HLRBRJAUSA-N
XLogP4.64
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 127022806) is 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC2CC2)cc1.
What is the InChIKey of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is YUYKHJMLZYJJSR-HLRBRJAUSA-N. The full InChI is InChI=1S/C20H26N2OS.C2HF3O2/c1-2-4-16(5-3-1)12-18-13-22(14-20-21-9-11-24-20)10-8-19(18)23-15-17-6-7-17;3-2(4,5)1(6)7/h1-5,9,11,17-19H,6-8,10,12-15H2;(H,6,7)/t18-,19-;/m0./s1.
What are the key properties of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 456.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).