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

C38H41F5N4O — CID 152991724

IUPAC2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN1CCC(N(CCn2c(CCc3cccc(F)c3F)nc(=O)c3c2CCC3)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C38H41F5N4O/c1-2-45-21-19-31(20-22-45)46(25-26-9-11-27(12-10-26)28-13-16-30(17-14-28)38(41,42)43)23-24-47-34-8-4-6-32(34)37(48)44-35(47)18-15-29-5-3-7-33(39)36(29)40/h3,5,7,9-14,16-17,31H,2,4,6,8,15,18-25H2,1H3
InChIKeyUWKIDWIUYQSIRP-UHFFFAOYSA-N
MW664.76 g/mol
LogP7.47
Rot. Bonds11

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

2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 152991724) has the molecular formula C38H41F5N4O and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID152991724
Molecular FormulaC38H41F5N4O
Molecular Weight664.76 g/mol
Exact Mass664.32
IUPAC Name2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN1CCC(N(CCn2c(CCc3cccc(F)c3F)nc(=O)c3c2CCC3)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C38H41F5N4O/c1-2-45-21-19-31(20-22-45)46(25-26-9-11-27(12-10-26)28-13-16-30(17-14-28)38(41,42)43)23-24-47-34-8-4-6-32(34)37(48)44-35(47)18-15-29-5-3-7-33(39)36(29)40/h3,5,7,9-14,16-17,31H,2,4,6,8,15,18-25H2,1H3
InChIKeyUWKIDWIUYQSIRP-UHFFFAOYSA-N
XLogP7.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 152991724) is 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCN1CCC(N(CCn2c(CCc3cccc(F)c3F)nc(=O)c3c2CCC3)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is UWKIDWIUYQSIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F5N4O/c1-2-45-21-19-31(20-22-45)46(25-26-9-11-27(12-10-26)28-13-16-30(17-14-28)38(41,42)43)23-24-47-34-8-4-6-32(34)37(48)44-35(47)18-15-29-5-3-7-33(39)36(29)40/h3,5,7,9-14,16-17,31H,2,4,6,8,15,18-25H2,1H3.
What are the key properties of 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 664.76 g/mol, XLogP of 7.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluorophenyl)ethyl]-1-[2-[(1-ethylpiperidin-4-yl)-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 152991724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).