[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone

C25H24F5N5O — CID 130341623

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H24F5N5O/c1-15-10-24(26,27)14-35(20(15)13-33-23-31-11-18(12-32-23)25(28,29)30)22(36)21-19(9-8-16(2)34-21)17-6-4-3-5-7-17/h3-9,11-12,15,20H,10,13-14H2,1-2H3,(H,31,32,33)/t15-,20?/m1/s1
InChIKeyBWZPZOHNJVOWPA-IWPPFLRJSA-N
MW505.49 g/mol
LogP5.46
Rot. Bonds5

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone (PubChem CID 130341623) has the molecular formula C25H24F5N5O and a molecular weight of 505.49 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone
PubChem CID130341623
Molecular FormulaC25H24F5N5O
Molecular Weight505.49 g/mol
Exact Mass505.19
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H24F5N5O/c1-15-10-24(26,27)14-35(20(15)13-33-23-31-11-18(12-32-23)25(28,29)30)22(36)21-19(9-8-16(2)34-21)17-6-4-3-5-7-17/h3-9,11-12,15,20H,10,13-14H2,1-2H3,(H,31,32,33)/t15-,20?/m1/s1
InChIKeyBWZPZOHNJVOWPA-IWPPFLRJSA-N
XLogP5.46
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone (CID 130341623) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone is Cc1ccc(-c2ccccc2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone?
The InChIKey is BWZPZOHNJVOWPA-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H24F5N5O/c1-15-10-24(26,27)14-35(20(15)13-33-23-31-11-18(12-32-23)25(28,29)30)22(36)21-19(9-8-16(2)34-21)17-6-4-3-5-7-17/h3-9,11-12,15,20H,10,13-14H2,1-2H3,(H,31,32,33)/t15-,20?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone has a molecular weight of 505.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 130341623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).