methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide

C27H38F3N5O2 — CID 159880028

About methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide

methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide (PubChem CID 159880028) has the molecular formula C27H38F3N5O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
• PubChem CID: 159880028
• Molecular Formula: C27H38F3N5O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.30
• IUPAC Name: methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
• SMILES: C.COc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2NC(C)=O)n1
• InChI: InChI=1S/C26H34F3N5O2.CH4/c1-17(35)31-21-8-4-3-7-19(21)14-23-20(26(27,28)29)15-30-25(33-23)32-22-10-9-18(13-24(22)36-2)16-34-11-5-6-12-34;/h9-10,13,15,19,21H,3-8,11-12,14,16H2,1-2H3,(H,31,35)(H,30,32,33);1H4/t19-,21+;/m0./s1
• InChIKey: NTKGAKYIZCHLLR-LZAGWAHOSA-N
• XLogP: 5.72
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?

The IUPAC name of methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide (CID 159880028) is methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide.

What is the SMILES notation for methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?

The canonical SMILES for methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide is C.COc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2NC(C)=O)n1.

What is the InChIKey of methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?

The InChIKey is NTKGAKYIZCHLLR-LZAGWAHOSA-N. The full InChI is InChI=1S/C26H34F3N5O2.CH4/c1-17(35)31-21-8-4-3-7-19(21)14-23-20(26(27,28)29)15-30-25(33-23)32-22-10-9-18(13-24(22)36-2)16-34-11-5-6-12-34;/h9-10,13,15,19,21H,3-8,11-12,14,16H2,1-2H3,(H,31,35)(H,30,32,33);1H4/t19-,21+;/m0./s1.

What are the key properties of methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?

methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide has a molecular weight of 521.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 159880028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).