2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide

C51H56F6N12O2 — CID 160922341

IUPAC2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide
SMILESCN1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4nccnc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1nccnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O.C25H27F3N6O/c1-35-12-8-19(9-13-35)18-4-2-17(3-5-18)14-25-33-16-20(26(27,28)29)21(34-25)6-7-22-23(15-24(30)36)32-11-10-31-22;26-25(27,28)19-15-33-24(13-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-20(19)5-6-21-22(14-23(29)35)32-12-11-31-21/h2-5,10-11,16,19H,6-9,12-15H2,1H3,(H2,30,36);1-4,11-12,15,18,30H,5-10,13-14H2,(H2,29,35)
InChIKeySSERHARPBOEPCJ-UHFFFAOYSA-N
MW983.08 g/mol
LogP6.65
Rot. Bonds16

About 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide

2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide (PubChem CID 160922341) has the molecular formula C51H56F6N12O2 and a molecular weight of 983.08 g/mol. Its IUPAC name is 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide
PubChem CID160922341
Molecular FormulaC51H56F6N12O2
Molecular Weight983.08 g/mol
Exact Mass982.46
IUPAC Name2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide
SMILESCN1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4nccnc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1nccnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O.C25H27F3N6O/c1-35-12-8-19(9-13-35)18-4-2-17(3-5-18)14-25-33-16-20(26(27,28)29)21(34-25)6-7-22-23(15-24(30)36)32-11-10-31-22;26-25(27,28)19-15-33-24(13-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-20(19)5-6-21-22(14-23(29)35)32-12-11-31-21/h2-5,10-11,16,19H,6-9,12-15H2,1H3,(H2,30,36);1-4,11-12,15,18,30H,5-10,13-14H2,(H2,29,35)
InChIKeySSERHARPBOEPCJ-UHFFFAOYSA-N
XLogP6.65
TPSA204.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.08
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide?
The IUPAC name of 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide (CID 160922341) is 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide.
What is the SMILES notation for 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide?
The canonical SMILES for 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide is CN1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4nccnc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1nccnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide?
The InChIKey is SSERHARPBOEPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O.C25H27F3N6O/c1-35-12-8-19(9-13-35)18-4-2-17(3-5-18)14-25-33-16-20(26(27,28)29)21(34-25)6-7-22-23(15-24(30)36)32-11-10-31-22;26-25(27,28)19-15-33-24(13-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-20(19)5-6-21-22(14-23(29)35)32-12-11-31-21/h2-5,10-11,16,19H,6-9,12-15H2,1H3,(H2,30,36);1-4,11-12,15,18,30H,5-10,13-14H2,(H2,29,35).
What are the key properties of 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide?
2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide has a molecular weight of 983.08 g/mol, XLogP of 6.65, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide is sourced from PubChem (CID 160922341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).