(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C23H22F4N6O — CID 123703167

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F4N6O/c1-14-5-3-10-33(18(14)13-32-22-30-11-15(12-31-22)23(25,26)27)21(34)16-6-2-7-17(24)19(16)20-28-8-4-9-29-20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,30,31,32)
InChIKeyWYGURLLNVZJXDA-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.44
Rot. Bonds5

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123703167) has the molecular formula C23H22F4N6O and a molecular weight of 474.46 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123703167
Molecular FormulaC23H22F4N6O
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F4N6O/c1-14-5-3-10-33(18(14)13-32-22-30-11-15(12-31-22)23(25,26)27)21(34)16-6-2-7-17(24)19(16)20-28-8-4-9-29-20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,30,31,32)
InChIKeyWYGURLLNVZJXDA-UHFFFAOYSA-N
XLogP4.44
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025980
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123301979
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123405398
(3-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 144902969
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
(3,4-difluoro-2-pyrimidin-2-ylphenyl)-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 163711724
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
(4-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123254433
(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 161253749
(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123174792
[4-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 123703167) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is CC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is WYGURLLNVZJXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O/c1-14-5-3-10-33(18(14)13-32-22-30-11-15(12-31-22)23(25,26)27)21(34)16-6-2-7-17(24)19(16)20-28-8-4-9-29-20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,30,31,32).
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 474.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123703167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).