N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide

C29H37F3N6O2 — CID 58464559

IUPACN-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)C4CCC4)n3)cc2)CC1
InChIInChI=1S/C29H37F3N6O2/c1-37-13-15-38(16-14-37)27(40)20-9-11-22(12-10-20)34-28-33-18-23(29(30,31)32)25(36-28)17-21-5-2-3-8-24(21)35-26(39)19-6-4-7-19/h9-12,18-19,21,24H,2-8,13-17H2,1H3,(H,35,39)(H,33,34,36)/t21-,24-/m0/s1
InChIKeyAAFJEGRKJZZLQA-URXFXBBRSA-N
MW558.65 g/mol
LogP4.64
Rot. Bonds7

About N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide

N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide (PubChem CID 58464559) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide
PubChem CID58464559
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC NameN-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)C4CCC4)n3)cc2)CC1
InChIInChI=1S/C29H37F3N6O2/c1-37-13-15-38(16-14-37)27(40)20-9-11-22(12-10-20)34-28-33-18-23(29(30,31)32)25(36-28)17-21-5-2-3-8-24(21)35-26(39)19-6-4-7-19/h9-12,18-19,21,24H,2-8,13-17H2,1H3,(H,35,39)(H,33,34,36)/t21-,24-/m0/s1
InChIKeyAAFJEGRKJZZLQA-URXFXBBRSA-N
XLogP4.64
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide (CID 58464559) is N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)C4CCC4)n3)cc2)CC1.
What is the InChIKey of N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide?
The InChIKey is AAFJEGRKJZZLQA-URXFXBBRSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-37-13-15-38(16-14-37)27(40)20-9-11-22(12-10-20)34-28-33-18-23(29(30,31)32)25(36-28)17-21-5-2-3-8-24(21)35-26(39)19-6-4-7-19/h9-12,18-19,21,24H,2-8,13-17H2,1H3,(H,35,39)(H,33,34,36)/t21-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide?
N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide has a molecular weight of 558.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide is sourced from PubChem (CID 58464559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).