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

C28H35F3N6O2 — CID 58464700

IUPACN-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)C4CC4)n3)cc2)CC1
InChIInChI=1S/C28H35F3N6O2/c1-36-12-14-37(15-13-36)26(39)19-8-10-21(11-9-19)33-27-32-17-22(28(29,30)31)24(35-27)16-20-4-2-3-5-23(20)34-25(38)18-6-7-18/h8-11,17-18,20,23H,2-7,12-16H2,1H3,(H,34,38)(H,32,33,35)/t20-,23-/m0/s1
InChIKeyWYYAKIXQLTYRFI-REWPJTCUSA-N
MW544.62 g/mol
LogP4.25
Rot. Bonds7

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

N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 58464700) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide
PubChem CID58464700
Molecular FormulaC28H35F3N6O2
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC NameN-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)C4CC4)n3)cc2)CC1
InChIInChI=1S/C28H35F3N6O2/c1-36-12-14-37(15-13-36)26(39)19-8-10-21(11-9-19)33-27-32-17-22(28(29,30)31)24(35-27)16-20-4-2-3-5-23(20)34-25(38)18-6-7-18/h8-11,17-18,20,23H,2-7,12-16H2,1H3,(H,34,38)(H,32,33,35)/t20-,23-/m0/s1
InChIKeyWYYAKIXQLTYRFI-REWPJTCUSA-N
XLogP4.25
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.25
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]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide (CID 58464700) is N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)C4CC4)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]cyclopropanecarboxamide?
The InChIKey is WYYAKIXQLTYRFI-REWPJTCUSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-36-12-14-37(15-13-36)26(39)19-8-10-21(11-9-19)33-27-32-17-22(28(29,30)31)24(35-27)16-20-4-2-3-5-23(20)34-25(38)18-6-7-18/h8-11,17-18,20,23H,2-7,12-16H2,1H3,(H,34,38)(H,32,33,35)/t20-,23-/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]cyclopropanecarboxamide?
N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.25, 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]cyclopropanecarboxamide is sourced from PubChem (CID 58464700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).