[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C24H25F3N6O — CID 90442576

IUPAC[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cc(C)nc(C(F)(F)F)n3)[C@@H]2C)c1
InChIInChI=1S/C24H25F3N6O/c1-14-7-8-17(21-28-9-5-10-29-21)18(12-14)22(34)33-11-4-6-19(16(33)3)31-20-13-15(2)30-23(32-20)24(25,26)27/h5,7-10,12-13,16,19H,4,6,11H2,1-3H3,(H,30,31,32)/t16-,19+/m0/s1
InChIKeyZXXHKQAXSJEIEL-QFBILLFUSA-N
MW470.50 g/mol
LogP4.67
Rot. Bonds4

About [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 90442576) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID90442576
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cc(C)nc(C(F)(F)F)n3)[C@@H]2C)c1
InChIInChI=1S/C24H25F3N6O/c1-14-7-8-17(21-28-9-5-10-29-21)18(12-14)22(34)33-11-4-6-19(16(33)3)31-20-13-15(2)30-23(32-20)24(25,26)27/h5,7-10,12-13,16,19H,4,6,11H2,1-3H3,(H,30,31,32)/t16-,19+/m0/s1
InChIKeyZXXHKQAXSJEIEL-QFBILLFUSA-N
XLogP4.67
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 90442576) is [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cc(C)nc(C(F)(F)F)n3)[C@@H]2C)c1.
What is the InChIKey of [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is ZXXHKQAXSJEIEL-QFBILLFUSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-14-7-8-17(21-28-9-5-10-29-21)18(12-14)22(34)33-11-4-6-19(16(33)3)31-20-13-15(2)30-23(32-20)24(25,26)27/h5,7-10,12-13,16,19H,4,6,11H2,1-3H3,(H,30,31,32)/t16-,19+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 470.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 90442576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).