2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C56H64F6N10O4 — CID 157250754

IUPAC2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)c(OC)c2)CC1.COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1
InChIInChI=1S/C29H34F3N5O2.C27H30F3N5O2/c1-3-37-14-12-20(13-15-37)22-9-11-25(26(16-22)39-2)36-28-34-18-23(29(30,31)32)24(35-28)10-8-19-6-4-5-7-21(19)17-27(33)38;1-37-24-14-20(18-10-12-32-13-11-18)7-9-23(24)35-26-33-16-21(27(28,29)30)22(34-26)8-6-17-4-2-3-5-19(17)15-25(31)36/h4-7,9,11,16,18,20H,3,8,10,12-15,17H2,1-2H3,(H2,33,38)(H,34,35,36);2-5,7,9,14,16,18,32H,6,8,10-13,15H2,1H3,(H2,31,36)(H,33,34,35)
InChIKeyAWHSNOSXZNPABW-UHFFFAOYSA-N
MW1055.18 g/mol
LogP9.79
Rot. Bonds19

About 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 157250754) has the molecular formula C56H64F6N10O4 and a molecular weight of 1055.18 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID157250754
Molecular FormulaC56H64F6N10O4
Molecular Weight1055.18 g/mol
Exact Mass1054.50
IUPAC Name2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)c(OC)c2)CC1.COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1
InChIInChI=1S/C29H34F3N5O2.C27H30F3N5O2/c1-3-37-14-12-20(13-15-37)22-9-11-25(26(16-22)39-2)36-28-34-18-23(29(30,31)32)24(35-28)10-8-19-6-4-5-7-21(19)17-27(33)38;1-37-24-14-20(18-10-12-32-13-11-18)7-9-23(24)35-26-33-16-21(27(28,29)30)22(34-26)8-6-17-4-2-3-5-19(17)15-25(31)36/h4-7,9,11,16,18,20H,3,8,10,12-15,17H2,1-2H3,(H2,33,38)(H,34,35,36);2-5,7,9,14,16,18,32H,6,8,10-13,15H2,1H3,(H2,31,36)(H,33,34,35)
InChIKeyAWHSNOSXZNPABW-UHFFFAOYSA-N
XLogP9.79
TPSA195.53 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.18
LogP ≤ 59.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-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-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 157250754) is 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)c(OC)c2)CC1.COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.
What is the InChIKey of 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is AWHSNOSXZNPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2.C27H30F3N5O2/c1-3-37-14-12-20(13-15-37)22-9-11-25(26(16-22)39-2)36-28-34-18-23(29(30,31)32)24(35-28)10-8-19-6-4-5-7-21(19)17-27(33)38;1-37-24-14-20(18-10-12-32-13-11-18)7-9-23(24)35-26-33-16-21(27(28,29)30)22(34-26)8-6-17-4-2-3-5-19(17)15-25(31)36/h4-7,9,11,16,18,20H,3,8,10,12-15,17H2,1-2H3,(H2,33,38)(H,34,35,36);2-5,7,9,14,16,18,32H,6,8,10-13,15H2,1H3,(H2,31,36)(H,33,34,35).
What are the key properties of 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 1055.18 g/mol, XLogP of 9.79, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 157250754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).