2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C51H56F6N12O2 — CID 158999861

IUPAC2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O.C25H27F3N6O/c1-35-12-10-18(11-13-35)22-9-7-20(15-31-22)33-25-32-16-21(26(27,28)29)23(34-25)8-6-17-4-2-3-5-19(17)14-24(30)36;26-25(27,28)20-15-32-24(33-19-6-8-21(31-14-19)17-9-11-30-12-10-17)34-22(20)7-5-16-3-1-2-4-18(16)13-23(29)35/h2-5,7,9,15-16,18H,6,8,10-14H2,1H3,(H2,30,36)(H,32,33,34);1-4,6,8,14-15,17,30H,5,7,9-13H2,(H2,29,35)(H,32,33,34)
InChIKeyJRFAQIBTSUICMD-UHFFFAOYSA-N
MW983.08 g/mol
LogP8.17
Rot. Bonds16

About 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 158999861) has the molecular formula C51H56F6N12O2 and a molecular weight of 983.08 g/mol. Its IUPAC name is 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID158999861
Molecular FormulaC51H56F6N12O2
Molecular Weight983.08 g/mol
Exact Mass982.46
IUPAC Name2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O.C25H27F3N6O/c1-35-12-10-18(11-13-35)22-9-7-20(15-31-22)33-25-32-16-21(26(27,28)29)23(34-25)8-6-17-4-2-3-5-19(17)14-24(30)36;26-25(27,28)20-15-32-24(33-19-6-8-21(31-14-19)17-9-11-30-12-10-17)34-22(20)7-5-16-3-1-2-4-18(16)13-23(29)35/h2-5,7,9,15-16,18H,6,8,10-14H2,1H3,(H2,30,36)(H,32,33,34);1-4,6,8,14-15,17,30H,5,7,9-13H2,(H2,29,35)(H,32,33,34)
InChIKeyJRFAQIBTSUICMD-UHFFFAOYSA-N
XLogP8.17
TPSA202.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.08
LogP ≤ 58.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 158999861) is 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is JRFAQIBTSUICMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O.C25H27F3N6O/c1-35-12-10-18(11-13-35)22-9-7-20(15-31-22)33-25-32-16-21(26(27,28)29)23(34-25)8-6-17-4-2-3-5-19(17)14-24(30)36;26-25(27,28)20-15-32-24(33-19-6-8-21(31-14-19)17-9-11-30-12-10-17)34-22(20)7-5-16-3-1-2-4-18(16)13-23(29)35/h2-5,7,9,15-16,18H,6,8,10-14H2,1H3,(H2,30,36)(H,32,33,34);1-4,6,8,14-15,17,30H,5,7,9-13H2,(H2,29,35)(H,32,33,34).
What are the key properties of 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 983.08 g/mol, XLogP of 8.17, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 158999861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).