[3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

C23H22F3N5O — CID 86342000

IUPAC[3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1nc(Nc2ccc(C(F)(F)F)cn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C23H22F3N5O/c1-15-28-19(12-21(29-15)30-20-10-9-18(13-27-20)23(24,25)26)17-8-5-11-31(14-17)22(32)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,27,28,29,30)
InChIKeyKGRURMDYTQNQMW-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.96
Rot. Bonds4

About [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

[3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 86342000) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
PubChem CID86342000
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name[3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1nc(Nc2ccc(C(F)(F)F)cn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C23H22F3N5O/c1-15-28-19(12-21(29-15)30-20-10-9-18(13-27-20)23(24,25)26)17-8-5-11-31(14-17)22(32)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,27,28,29,30)
InChIKeyKGRURMDYTQNQMW-UHFFFAOYSA-N
XLogP4.96
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (CID 86342000) is [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is Cc1nc(Nc2ccc(C(F)(F)F)cn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is KGRURMDYTQNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-15-28-19(12-21(29-15)30-20-10-9-18(13-27-20)23(24,25)26)17-8-5-11-31(14-17)22(32)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,27,28,29,30).
What are the key properties of [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
[3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 441.46 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 86342000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).