2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C37H39F5N4O2 — CID 58788369

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C37H39F5N4O2/c1-4-43-36(2,3)23-45(21-24-11-13-25(14-12-24)26-15-18-28(19-16-26)37(40,41)42)33(47)22-46-31-10-6-8-29(31)35(48)44-32(46)20-17-27-7-5-9-30(38)34(27)39/h5,7,9,11-16,18-19,43H,4,6,8,10,17,20-23H2,1-3H3
InChIKeyHXYYIYRFPNAQBK-UHFFFAOYSA-N
MW666.74 g/mol
LogP6.90
Rot. Bonds12

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58788369) has the molecular formula C37H39F5N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID58788369
Molecular FormulaC37H39F5N4O2
Molecular Weight666.74 g/mol
Exact Mass666.30
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C37H39F5N4O2/c1-4-43-36(2,3)23-45(21-24-11-13-25(14-12-24)26-15-18-28(19-16-26)37(40,41)42)33(47)22-46-31-10-6-8-29(31)35(48)44-32(46)20-17-27-7-5-9-30(38)34(27)39/h5,7,9,11-16,18-19,43H,4,6,8,10,17,20-23H2,1-3H3
InChIKeyHXYYIYRFPNAQBK-UHFFFAOYSA-N
XLogP6.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58788369) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is HXYYIYRFPNAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F5N4O2/c1-4-43-36(2,3)23-45(21-24-11-13-25(14-12-24)26-15-18-28(19-16-26)37(40,41)42)33(47)22-46-31-10-6-8-29(31)35(48)44-32(46)20-17-27-7-5-9-30(38)34(27)39/h5,7,9,11-16,18-19,43H,4,6,8,10,17,20-23H2,1-3H3.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 666.74 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(ethylamino)-2-methylpropyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58788369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).