2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine

C17H18F5N3OS — CID 156774321

IUPAC2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine
SMILESNc1cnc(N2C[C@@H](c3ccc(C(F)(F)F)cc3)CC[C@H]2COC(F)F)s1
InChIInChI=1S/C17H18F5N3OS/c18-15(19)26-9-13-6-3-11(8-25(13)16-24-7-14(23)27-16)10-1-4-12(5-2-10)17(20,21)22/h1-2,4-5,7,11,13,15H,3,6,8-9,23H2/t11-,13-/m0/s1
InChIKeyITONZFWNWOBFPV-AAEUAGOBSA-N
MW407.41 g/mol
LogP4.74
Rot. Bonds5

About 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine

2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine (PubChem CID 156774321) has the molecular formula C17H18F5N3OS and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine
PubChem CID156774321
Molecular FormulaC17H18F5N3OS
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine
SMILESNc1cnc(N2C[C@@H](c3ccc(C(F)(F)F)cc3)CC[C@H]2COC(F)F)s1
InChIInChI=1S/C17H18F5N3OS/c18-15(19)26-9-13-6-3-11(8-25(13)16-24-7-14(23)27-16)10-1-4-12(5-2-10)17(20,21)22/h1-2,4-5,7,11,13,15H,3,6,8-9,23H2/t11-,13-/m0/s1
InChIKeyITONZFWNWOBFPV-AAEUAGOBSA-N
XLogP4.74
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole
CID 156774448
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-(trifluoromethyl)-1,3-thiazol-2-amine
CID 133522778

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine?
The IUPAC name of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine (CID 156774321) is 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine.
What is the SMILES notation for 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine?
The canonical SMILES for 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine is Nc1cnc(N2C[C@@H](c3ccc(C(F)(F)F)cc3)CC[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine?
The InChIKey is ITONZFWNWOBFPV-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H18F5N3OS/c18-15(19)26-9-13-6-3-11(8-25(13)16-24-7-14(23)27-16)10-1-4-12(5-2-10)17(20,21)22/h1-2,4-5,7,11,13,15H,3,6,8-9,23H2/t11-,13-/m0/s1.
What are the key properties of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine?
2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine has a molecular weight of 407.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-thiazol-5-amine is sourced from PubChem (CID 156774321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).