5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

C23H27ClF3N5O3 — CID 59405108

IUPAC5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESCCCCCn1c(=O)n(CCCCC(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H27ClF3N5O3/c1-2-3-5-12-31-19-18(29-21(24)30-19)20(34)32(22(31)35)13-6-4-7-17(33)28-14-15-8-10-16(11-9-15)23(25,26)27/h8-11H,2-7,12-14H2,1H3,(H,28,33)(H,29,30)
InChIKeyCMLSTDORCOXOSF-UHFFFAOYSA-N
MW513.95 g/mol
LogP4.24
Rot. Bonds11

About 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 59405108) has the molecular formula C23H27ClF3N5O3 and a molecular weight of 513.95 g/mol. Its IUPAC name is 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID59405108
Molecular FormulaC23H27ClF3N5O3
Molecular Weight513.95 g/mol
Exact Mass513.18
IUPAC Name5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESCCCCCn1c(=O)n(CCCCC(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H27ClF3N5O3/c1-2-3-5-12-31-19-18(29-21(24)30-19)20(34)32(22(31)35)13-6-4-7-17(33)28-14-15-8-10-16(11-9-15)23(25,26)27/h8-11H,2-7,12-14H2,1H3,(H,28,33)(H,29,30)
InChIKeyCMLSTDORCOXOSF-UHFFFAOYSA-N
XLogP4.24
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (CID 59405108) is 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is CCCCCn1c(=O)n(CCCCC(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is CMLSTDORCOXOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N5O3/c1-2-3-5-12-31-19-18(29-21(24)30-19)20(34)32(22(31)35)13-6-4-7-17(33)28-14-15-8-10-16(11-9-15)23(25,26)27/h8-11H,2-7,12-14H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 513.95 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 59405108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).