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

C17H16F5N3O3S — CID 156774448

IUPAC2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(N2C[C@@H](c3ccc(C(F)(F)F)cc3)CC[C@H]2COC(F)F)s1
InChIInChI=1S/C17H16F5N3O3S/c18-15(19)28-9-13-6-3-11(10-1-4-12(5-2-10)17(20,21)22)8-24(13)16-23-7-14(29-16)25(26)27/h1-2,4-5,7,11,13,15H,3,6,8-9H2/t11-,13-/m0/s1
InChIKeyAFSCKCWJHHMACC-AAEUAGOBSA-N
MW437.39 g/mol
LogP5.06
Rot. Bonds6

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

2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole (PubChem CID 156774448) has the molecular formula C17H16F5N3O3S and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole
PubChem CID156774448
Molecular FormulaC17H16F5N3O3S
Molecular Weight437.39 g/mol
Exact Mass437.08
IUPAC Name2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(N2C[C@@H](c3ccc(C(F)(F)F)cc3)CC[C@H]2COC(F)F)s1
InChIInChI=1S/C17H16F5N3O3S/c18-15(19)28-9-13-6-3-11(10-1-4-12(5-2-10)17(20,21)22)8-24(13)16-23-7-14(29-16)25(26)27/h1-2,4-5,7,11,13,15H,3,6,8-9H2/t11-,13-/m0/s1
InChIKeyAFSCKCWJHHMACC-AAEUAGOBSA-N
XLogP5.06
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole (CID 156774448) is 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole is O=[N+]([O-])c1cnc(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]-5-nitro-1,3-thiazole?
The InChIKey is AFSCKCWJHHMACC-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H16F5N3O3S/c18-15(19)28-9-13-6-3-11(10-1-4-12(5-2-10)17(20,21)22)8-24(13)16-23-7-14(29-16)25(26)27/h1-2,4-5,7,11,13,15H,3,6,8-9H2/t11-,13-/m0/s1.
What are the key properties of 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole?
2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole has a molecular weight of 437.39 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 156774448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).