2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C54H60F6N10O2 — CID 157435898

IUPAC2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCCN1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O.C26H28F3N5O/c1-2-35-13-15-36(16-14-35)23-10-7-20(8-11-23)17-27-33-19-24(28(29,30)31)25(34-27)12-9-21-5-3-4-6-22(21)18-26(32)37;27-26(28,29)22-17-32-25(15-18-5-8-21(9-6-18)34-13-11-31-12-14-34)33-23(22)10-7-19-3-1-2-4-20(19)16-24(30)35/h3-8,10-11,19H,2,9,12-18H2,1H3,(H2,32,37);1-6,8-9,17,31H,7,10-16H2,(H2,30,35)
InChIKeyBRCAUTAPEOTJTG-UHFFFAOYSA-N
MW995.13 g/mol
LogP7.35
Rot. Bonds17

About 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 157435898) has the molecular formula C54H60F6N10O2 and a molecular weight of 995.13 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID157435898
Molecular FormulaC54H60F6N10O2
Molecular Weight995.13 g/mol
Exact Mass994.48
IUPAC Name2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCCN1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O.C26H28F3N5O/c1-2-35-13-15-36(16-14-35)23-10-7-20(8-11-23)17-27-33-19-24(28(29,30)31)25(34-27)12-9-21-5-3-4-6-22(21)18-26(32)37;27-26(28,29)22-17-32-25(15-18-5-8-21(9-6-18)34-13-11-31-12-14-34)33-23(22)10-7-19-3-1-2-4-20(19)16-24(30)35/h3-8,10-11,19H,2,9,12-18H2,1H3,(H2,32,37);1-6,8-9,17,31H,7,10-16H2,(H2,30,35)
InChIKeyBRCAUTAPEOTJTG-UHFFFAOYSA-N
XLogP7.35
TPSA159.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.13
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide with MolForge

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Related Compounds

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CID 60162246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 157435898) is 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CCN1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is BRCAUTAPEOTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O.C26H28F3N5O/c1-2-35-13-15-36(16-14-35)23-10-7-20(8-11-23)17-27-33-19-24(28(29,30)31)25(34-27)12-9-21-5-3-4-6-22(21)18-26(32)37;27-26(28,29)22-17-32-25(15-18-5-8-21(9-6-18)34-13-11-31-12-14-34)33-23(22)10-7-19-3-1-2-4-20(19)16-24(30)35/h3-8,10-11,19H,2,9,12-18H2,1H3,(H2,32,37);1-6,8-9,17,31H,7,10-16H2,(H2,30,35).
What are the key properties of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 995.13 g/mol, XLogP of 7.35, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 157435898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).