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

C45H43F8N13O2 — CID 123233507

IUPAC[3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCC(Cc3cnn(-c4ccc(C)cc4C(=O)N4CCC(F)(F)CC4CNc4ncc(C(F)(F)F)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C45H43F8N13O2/c1-26-6-8-33(38-54-11-4-12-55-38)34(15-26)39(67)65-13-3-5-28(37(65)25-61-42-58-21-30(22-59-42)45(51,52)53)17-31-23-62-66(63-31)36-9-7-27(2)16-35(36)40(68)64-14-10-43(46,47)18-32(64)24-60-41-56-19-29(20-57-41)44(48,49)50/h4,6-9,11-12,15-16,19-23,28,32,37H,3,5,10,13-14,17-18,24-25H2,1-2H3,(H,56,57,60)(H,58,59,61)
InChIKeyVRPDMRLNGKZBPC-UHFFFAOYSA-N
MW949.91 g/mol
LogP7.89
Rot. Bonds12

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

[3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123233507) has the molecular formula C45H43F8N13O2 and a molecular weight of 949.91 g/mol. Its IUPAC name is [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123233507
Molecular FormulaC45H43F8N13O2
Molecular Weight949.91 g/mol
Exact Mass949.35
IUPAC Name[3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCC(Cc3cnn(-c4ccc(C)cc4C(=O)N4CCC(F)(F)CC4CNc4ncc(C(F)(F)F)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C45H43F8N13O2/c1-26-6-8-33(38-54-11-4-12-55-38)34(15-26)39(67)65-13-3-5-28(37(65)25-61-42-58-21-30(22-59-42)45(51,52)53)17-31-23-62-66(63-31)36-9-7-27(2)16-35(36)40(68)64-14-10-43(46,47)18-32(64)24-60-41-56-19-29(20-57-41)44(48,49)50/h4,6-9,11-12,15-16,19-23,28,32,37H,3,5,10,13-14,17-18,24-25H2,1-2H3,(H,56,57,60)(H,58,59,61)
InChIKeyVRPDMRLNGKZBPC-UHFFFAOYSA-N
XLogP7.89
TPSA172.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.91
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Related Compounds

Hth-01-015
CID 78357766
3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455364
4-methyl-3-[4-[2-(methylamino)pyrimidin-5-yl]triazol-1-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453635
3-[4-[2-(cyclopropylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453636
3-[4-[2-(ethylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455365
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-3-methylbenzamide
CID 137643188
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-2-methylbenzamide
CID 137659062
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168281629
N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393273
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393342

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 123233507) is [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(Cc3cnn(-c4ccc(C)cc4C(=O)N4CCC(F)(F)CC4CNc4ncc(C(F)(F)F)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is VRPDMRLNGKZBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F8N13O2/c1-26-6-8-33(38-54-11-4-12-55-38)34(15-26)39(67)65-13-3-5-28(37(65)25-61-42-58-21-30(22-59-42)45(51,52)53)17-31-23-62-66(63-31)36-9-7-27(2)16-35(36)40(68)64-14-10-43(46,47)18-32(64)24-60-41-56-19-29(20-57-41)44(48,49)50/h4,6-9,11-12,15-16,19-23,28,32,37H,3,5,10,13-14,17-18,24-25H2,1-2H3,(H,56,57,60)(H,58,59,61).
What are the key properties of [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 949.91 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2-[4,4-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123233507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).