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

C38H39F5N4O2 — CID 58788377

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3c2CCC3)CC1
InChIInChI=1S/C38H39F5N4O2/c1-2-45-21-19-30(20-22-45)46(23-25-9-11-26(12-10-25)27-13-16-29(17-14-27)38(41,42)43)35(48)24-47-33-8-4-6-31(33)37(49)44-34(47)18-15-28-5-3-7-32(39)36(28)40/h3,5,7,9-14,16-17,30H,2,4,6,8,15,18-24H2,1H3
InChIKeyHUYLMEZSGUHMOW-UHFFFAOYSA-N
MW678.75 g/mol
LogP6.99
Rot. Bonds10

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58788377) has the molecular formula C38H39F5N4O2 and a molecular weight of 678.75 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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID58788377
Molecular FormulaC38H39F5N4O2
Molecular Weight678.75 g/mol
Exact Mass678.30
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3c2CCC3)CC1
InChIInChI=1S/C38H39F5N4O2/c1-2-45-21-19-30(20-22-45)46(23-25-9-11-26(12-10-25)27-13-16-29(17-14-27)38(41,42)43)35(48)24-47-33-8-4-6-31(33)37(49)44-34(47)18-15-28-5-3-7-32(39)36(28)40/h3,5,7,9-14,16-17,30H,2,4,6,8,15,18-24H2,1H3
InChIKeyHUYLMEZSGUHMOW-UHFFFAOYSA-N
XLogP6.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58788377) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3c2CCC3)CC1.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is HUYLMEZSGUHMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F5N4O2/c1-2-45-21-19-30(20-22-45)46(23-25-9-11-26(12-10-25)27-13-16-29(17-14-27)38(41,42)43)35(48)24-47-33-8-4-6-31(33)37(49)44-34(47)18-15-28-5-3-7-32(39)36(28)40/h3,5,7,9-14,16-17,30H,2,4,6,8,15,18-24H2,1H3.
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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 678.75 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 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-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58788377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).