5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one

C30H28F3N5O2 — CID 10143856

IUPAC5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
SMILESC[C@H](Nc1nccc(-c2cc(C(=O)N3CCCCC3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H28F3N5O2/c1-19(20-9-4-2-5-10-20)35-29-34-14-13-25(36-29)23-18-24(28(40)38-15-6-3-7-16-38)27(39)37-26(23)21-11-8-12-22(17-21)30(31,32)33/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,37,39)(H,34,35,36)/t19-/m0/s1
InChIKeyUIRSDWUAIGCRJW-IBGZPJMESA-N
MW547.58 g/mol
LogP6.32
Rot. Bonds6

About 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one

5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (PubChem CID 10143856) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
PubChem CID10143856
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC Name5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
SMILESC[C@H](Nc1nccc(-c2cc(C(=O)N3CCCCC3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H28F3N5O2/c1-19(20-9-4-2-5-10-20)35-29-34-14-13-25(36-29)23-18-24(28(40)38-15-6-3-7-16-38)27(39)37-26(23)21-11-8-12-22(17-21)30(31,32)33/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,37,39)(H,34,35,36)/t19-/m0/s1
InChIKeyUIRSDWUAIGCRJW-IBGZPJMESA-N
XLogP6.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
Type II inhibitor, 2
CID 11518032
Aminopyrimidine amide, 13d
CID 16118739
1-Benzyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795319
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-cyclohexyl-1-(4-fluorobenzyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 7620714

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (CID 10143856) is 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is C[C@H](Nc1nccc(-c2cc(C(=O)N3CCCCC3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The InChIKey is UIRSDWUAIGCRJW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-19(20-9-4-2-5-10-20)35-29-34-14-13-25(36-29)23-18-24(28(40)38-15-6-3-7-16-38)27(39)37-26(23)21-11-8-12-22(17-21)30(31,32)33/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,37,39)(H,34,35,36)/t19-/m0/s1.
What are the key properties of 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one has a molecular weight of 547.58 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(piperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 10143856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).