N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C42H40F4N4O2S — CID 10197238

IUPACN-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H40F4N4O2S/c43-35-19-11-31(12-20-35)28-53-41-47-40(52)37-7-4-8-38(37)50(41)27-39(51)49(36-21-23-48(24-22-36)25-29-5-2-1-3-6-29)26-30-9-13-32(14-10-30)33-15-17-34(18-16-33)42(44,45)46/h1-3,5-6,9-20,36H,4,7-8,21-28H2
InChIKeyDZFZFRAZMNAKFT-UHFFFAOYSA-N
MW740.87 g/mol
LogP8.54
Rot. Bonds11

About N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10197238) has the molecular formula C42H40F4N4O2S and a molecular weight of 740.87 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10197238
Molecular FormulaC42H40F4N4O2S
Molecular Weight740.87 g/mol
Exact Mass740.28
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H40F4N4O2S/c43-35-19-11-31(12-20-35)28-53-41-47-40(52)37-7-4-8-38(37)50(41)27-39(51)49(36-21-23-48(24-22-36)25-29-5-2-1-3-6-29)26-30-9-13-32(14-10-30)33-15-17-34(18-16-33)42(44,45)46/h1-3,5-6,9-20,36H,4,7-8,21-28H2
InChIKeyDZFZFRAZMNAKFT-UHFFFAOYSA-N
XLogP8.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10197238) is N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-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-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is DZFZFRAZMNAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F4N4O2S/c43-35-19-11-31(12-20-35)28-53-41-47-40(52)37-7-4-8-38(37)50(41)27-39(51)49(36-21-23-48(24-22-36)25-29-5-2-1-3-6-29)26-30-9-13-32(14-10-30)33-15-17-34(18-16-33)42(44,45)46/h1-3,5-6,9-20,36H,4,7-8,21-28H2.
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 740.87 g/mol, XLogP of 8.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10197238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).