[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H24F5N5O2S — CID 130341857

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C24H24F5N5O2S/c1-13-9-23(25,26)12-34(17(13)11-31-18-8-7-15(10-30-18)24(27,28)29)22(35)20-21(37-14(2)32-20)16-5-4-6-19(33-16)36-3/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,30,31)/t13-,17-/m1/s1
InChIKeyCQCCPJMPHSDYEL-CXAGYDPISA-N
MW541.55 g/mol
LogP5.53
Rot. Bonds6

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130341857) has the molecular formula C24H24F5N5O2S and a molecular weight of 541.55 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID130341857
Molecular FormulaC24H24F5N5O2S
Molecular Weight541.55 g/mol
Exact Mass541.16
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C24H24F5N5O2S/c1-13-9-23(25,26)12-34(17(13)11-31-18-8-7-15(10-30-18)24(27,28)29)22(35)20-21(37-14(2)32-20)16-5-4-6-19(33-16)36-3/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,30,31)/t13-,17-/m1/s1
InChIKeyCQCCPJMPHSDYEL-CXAGYDPISA-N
XLogP5.53
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130341857) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is CQCCPJMPHSDYEL-CXAGYDPISA-N. The full InChI is InChI=1S/C24H24F5N5O2S/c1-13-9-23(25,26)12-34(17(13)11-31-18-8-7-15(10-30-18)24(27,28)29)22(35)20-21(37-14(2)32-20)16-5-4-6-19(33-16)36-3/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,30,31)/t13-,17-/m1/s1.
What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 541.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130341857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).