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

C37H39F5N4O2 — CID 44535490

IUPACN-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C37H39F5N4O2/c1-36(2,3)43-20-21-45(22-24-10-12-25(13-11-24)26-14-17-28(18-15-26)37(40,41)42)33(47)23-46-31-9-5-7-29(31)35(48)44-32(46)19-16-27-6-4-8-30(38)34(27)39/h4,6,8,10-15,17-18,43H,5,7,9,16,19-23H2,1-3H3
InChIKeyXKSZSWYKRXYCOM-UHFFFAOYSA-N
MW666.74 g/mol
LogP6.90
Rot. Bonds11

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

N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44535490) has the molecular formula C37H39F5N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44535490
Molecular FormulaC37H39F5N4O2
Molecular Weight666.74 g/mol
Exact Mass666.30
IUPAC NameN-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C37H39F5N4O2/c1-36(2,3)43-20-21-45(22-24-10-12-25(13-11-24)26-14-17-28(18-15-26)37(40,41)42)33(47)23-46-31-9-5-7-29(31)35(48)44-32(46)19-16-27-6-4-8-30(38)34(27)39/h4,6,8,10-15,17-18,43H,5,7,9,16,19-23H2,1-3H3
InChIKeyXKSZSWYKRXYCOM-UHFFFAOYSA-N
XLogP6.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44535490) is N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2.
What is the InChIKey of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is XKSZSWYKRXYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F5N4O2/c1-36(2,3)43-20-21-45(22-24-10-12-25(13-11-24)26-14-17-28(18-15-26)37(40,41)42)33(47)23-46-31-9-5-7-29(31)35(48)44-32(46)19-16-27-6-4-8-30(38)34(27)39/h4,6,8,10-15,17-18,43H,5,7,9,16,19-23H2,1-3H3.
What are the key properties of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 666.74 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44535490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).