[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C23H22F4N4OS — CID 70685892

IUPAC[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)CC[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C23H22F4N4OS/c1-14-30-20(21(33-14)15-5-3-2-4-6-15)22(32)31-13-17(24)8-9-18(31)12-29-19-10-7-16(11-28-19)23(25,26)27/h2-7,10-11,17-18H,8-9,12-13H2,1H3,(H,28,29)/t17?,18-/m0/s1
InChIKeyGJDYBOVHDFWUGD-ZVAWYAOSSA-N
MW478.52 g/mol
LogP5.59
Rot. Bonds5

About [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 70685892) has the molecular formula C23H22F4N4OS and a molecular weight of 478.52 g/mol. Its IUPAC name is [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID70685892
Molecular FormulaC23H22F4N4OS
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)CC[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C23H22F4N4OS/c1-14-30-20(21(33-14)15-5-3-2-4-6-15)22(32)31-13-17(24)8-9-18(31)12-29-19-10-7-16(11-28-19)23(25,26)27/h2-7,10-11,17-18H,8-9,12-13H2,1H3,(H,28,29)/t17?,18-/m0/s1
InChIKeyGJDYBOVHDFWUGD-ZVAWYAOSSA-N
XLogP5.59
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone 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 [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 70685892) is [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC(F)CC[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1.
What is the InChIKey of [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is GJDYBOVHDFWUGD-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H22F4N4OS/c1-14-30-20(21(33-14)15-5-3-2-4-6-15)22(32)31-13-17(24)8-9-18(31)12-29-19-10-7-16(11-28-19)23(25,26)27/h2-7,10-11,17-18H,8-9,12-13H2,1H3,(H,28,29)/t17?,18-/m0/s1.
What are the key properties of [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 478.52 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 70685892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).