N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C17H16ClF2N5O3 — CID 58312054

IUPACN-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)c(C(C)(F)F)c2)n(C)c1=O
InChIInChI=1S/C17H16ClF2N5O3/c1-17(19,20)10-6-9(4-5-11(10)18)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2/h4-6,8H,7H2,1-3H3,(H,22,26)
InChIKeyKXGMTSRMHPDJHZ-UHFFFAOYSA-N
MW411.80 g/mol
LogP1.84
Rot. Bonds4

About N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 58312054) has the molecular formula C17H16ClF2N5O3 and a molecular weight of 411.80 g/mol. Its IUPAC name is N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID58312054
Molecular FormulaC17H16ClF2N5O3
Molecular Weight411.80 g/mol
Exact Mass411.09
IUPAC NameN-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)c(C(C)(F)F)c2)n(C)c1=O
InChIInChI=1S/C17H16ClF2N5O3/c1-17(19,20)10-6-9(4-5-11(10)18)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2/h4-6,8H,7H2,1-3H3,(H,22,26)
InChIKeyKXGMTSRMHPDJHZ-UHFFFAOYSA-N
XLogP1.84
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

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Related Compounds

N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 68792099
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 86860531
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 58312054) is N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)c(C(C)(F)F)c2)n(C)c1=O.
What is the InChIKey of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is KXGMTSRMHPDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N5O3/c1-17(19,20)10-6-9(4-5-11(10)18)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2/h4-6,8H,7H2,1-3H3,(H,22,26).
What are the key properties of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 411.80 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 58312054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).