[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H21F5N6O — CID 146878558

IUPAC[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)C[C@H]2CCc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C22H21F5N6O/c1-14-2-4-18(33-30-7-8-31-33)17(10-14)20(34)32-9-6-21(23,24)11-16(32)3-5-19-28-12-15(13-29-19)22(25,26)27/h2,4,7-8,10,12-13,16H,3,5-6,9,11H2,1H3/t16-/m1/s1
InChIKeySRELEJUDZHIXSU-MRXNPFEDSA-N
MW480.44 g/mol
LogP4.26
Rot. Bonds5

About [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 146878558) has the molecular formula C22H21F5N6O and a molecular weight of 480.44 g/mol. Its IUPAC name is [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID146878558
Molecular FormulaC22H21F5N6O
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)C[C@H]2CCc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C22H21F5N6O/c1-14-2-4-18(33-30-7-8-31-33)17(10-14)20(34)32-9-6-21(23,24)11-16(32)3-5-19-28-12-15(13-29-19)22(25,26)27/h2,4,7-8,10,12-13,16H,3,5-6,9,11H2,1H3/t16-/m1/s1
InChIKeySRELEJUDZHIXSU-MRXNPFEDSA-N
XLogP4.26
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71731899
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[5-methyl-2-(triazol-2-yl)phenyl]-[(5S)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-8-azadispiro[2.1.25.33]decan-8-yl]methanone
CID 162591054
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 134267096
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118865510
[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 157267037
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271016
N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
CID 160569720
(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 159879394
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 130316474
[2-(hydroxymethyl)-2,4-dihydro-1,3-oxazin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151924765
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 146878558) is [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)C[C@H]2CCc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SRELEJUDZHIXSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F5N6O/c1-14-2-4-18(33-30-7-8-31-33)17(10-14)20(34)32-9-6-21(23,24)11-16(32)3-5-19-28-12-15(13-29-19)22(25,26)27/h2,4,7-8,10,12-13,16H,3,5-6,9,11H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 480.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 146878558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).