4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile

C48H49F6N9O3 — CID 123875535

IUPAC4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile
SMILESCc1ccc(C#N)c(C(=O)N2CCC(COc3ccnc(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C48H49F6N9O3/c1-28-7-9-32(22-55)37(20-28)45(64)63-19-16-33(31(4)40(63)26-60-42-14-11-35(24-58-42)48(52,53)54)27-66-43-15-17-56-44(61-43)36-12-8-29(2)21-38(36)46(65)62-18-5-6-30(3)39(62)25-59-41-13-10-34(23-57-41)47(49,50)51/h7-15,17,20-21,23-24,30-31,33,39-40H,5-6,16,18-19,25-27H2,1-4H3,(H,57,59)(H,58,60)
InChIKeyDUDLMRIPYFEHQQ-UHFFFAOYSA-N
MW913.97 g/mol
LogP9.47
Rot. Bonds12

About 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile

4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 123875535) has the molecular formula C48H49F6N9O3 and a molecular weight of 913.97 g/mol. Its IUPAC name is 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile
PubChem CID123875535
Molecular FormulaC48H49F6N9O3
Molecular Weight913.97 g/mol
Exact Mass913.39
IUPAC Name4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile
SMILESCc1ccc(C#N)c(C(=O)N2CCC(COc3ccnc(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C48H49F6N9O3/c1-28-7-9-32(22-55)37(20-28)45(64)63-19-16-33(31(4)40(63)26-60-42-14-11-35(24-58-42)48(52,53)54)27-66-43-15-17-56-44(61-43)36-12-8-29(2)21-38(36)46(65)62-18-5-6-30(3)39(62)25-59-41-13-10-34(23-57-41)47(49,50)51/h7-15,17,20-21,23-24,30-31,33,39-40H,5-6,16,18-19,25-27H2,1-4H3,(H,57,59)(H,58,60)
InChIKeyDUDLMRIPYFEHQQ-UHFFFAOYSA-N
XLogP9.47
TPSA149.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.97
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile (CID 123875535) is 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile is Cc1ccc(C#N)c(C(=O)N2CCC(COc3ccnc(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is DUDLMRIPYFEHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F6N9O3/c1-28-7-9-32(22-55)37(20-28)45(64)63-19-16-33(31(4)40(63)26-60-42-14-11-35(24-58-42)48(52,53)54)27-66-43-15-17-56-44(61-43)36-12-8-29(2)21-38(36)46(65)62-18-5-6-30(3)39(62)25-59-41-13-10-34(23-57-41)47(49,50)51/h7-15,17,20-21,23-24,30-31,33,39-40H,5-6,16,18-19,25-27H2,1-4H3,(H,57,59)(H,58,60).
What are the key properties of 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile?
4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 913.97 g/mol, XLogP of 9.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-methyl-4-[[2-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrimidin-4-yl]oxymethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 123875535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).