[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C47H43F11N10O2S2 — CID 130341617

IUPAC[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](Cc3cccc(-c4sc(C)nc4C(=O)N4CC(F)(F)C[C@@H](C)C4CNc4ncc(C(F)(F)F)cn4)c3C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C47H43F11N10O2S2/c1-23-13-44(49,50)21-67(34(23)19-63-42-59-15-30(16-60-42)46(53,54)55)41(70)37-39(72-26(4)66-37)33-7-5-6-28(24(33)2)12-29-14-45(51,52)22-68(35(29)20-64-43-61-17-31(18-62-43)47(56,57)58)40(69)36-38(71-25(3)65-36)27-8-10-32(48)11-9-27/h5-11,15-18,23,29,34-35H,12-14,19-22H2,1-4H3,(H,59,60,63)(H,61,62,64)/t23-,29-,34?,35?/m1/s1
InChIKeyNPQBOTUSIRXJTC-APFWIYLMSA-N
MW1053.04 g/mol
LogP11.03
Rot. Bonds12

About [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130341617) has the molecular formula C47H43F11N10O2S2 and a molecular weight of 1053.04 g/mol. Its IUPAC name is [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID130341617
Molecular FormulaC47H43F11N10O2S2
Molecular Weight1053.04 g/mol
Exact Mass1052.28
IUPAC Name[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](Cc3cccc(-c4sc(C)nc4C(=O)N4CC(F)(F)C[C@@H](C)C4CNc4ncc(C(F)(F)F)cn4)c3C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C47H43F11N10O2S2/c1-23-13-44(49,50)21-67(34(23)19-63-42-59-15-30(16-60-42)46(53,54)55)41(70)37-39(72-26(4)66-37)33-7-5-6-28(24(33)2)12-29-14-45(51,52)22-68(35(29)20-64-43-61-17-31(18-62-43)47(56,57)58)40(69)36-38(71-25(3)65-36)27-8-10-32(48)11-9-27/h5-11,15-18,23,29,34-35H,12-14,19-22H2,1-4H3,(H,59,60,63)(H,61,62,64)/t23-,29-,34?,35?/m1/s1
InChIKeyNPQBOTUSIRXJTC-APFWIYLMSA-N
XLogP11.03
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.04
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130341617) is [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](Cc3cccc(-c4sc(C)nc4C(=O)N4CC(F)(F)C[C@@H](C)C4CNc4ncc(C(F)(F)F)cn4)c3C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is NPQBOTUSIRXJTC-APFWIYLMSA-N. The full InChI is InChI=1S/C47H43F11N10O2S2/c1-23-13-44(49,50)21-67(34(23)19-63-42-59-15-30(16-60-42)46(53,54)55)41(70)37-39(72-26(4)66-37)33-7-5-6-28(24(33)2)12-29-14-45(51,52)22-68(35(29)20-64-43-61-17-31(18-62-43)47(56,57)58)40(69)36-38(71-25(3)65-36)27-8-10-32(48)11-9-27/h5-11,15-18,23,29,34-35H,12-14,19-22H2,1-4H3,(H,59,60,63)(H,61,62,64)/t23-,29-,34?,35?/m1/s1.
What are the key properties of [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 1053.04 g/mol, XLogP of 11.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130341617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).