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N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide

C24H18ClF3N6O2 — CID 155532132

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C24H18ClF3N6O2/c1-12-2-3-13(21(35)33-14-4-5-16(25)15(9-14)24(26,27)28)8-17(12)34-22(36)23(6-7-23)19-18-20(31-10-29-18)32-11-30-19/h2-5,8-11H,6-7H2,1H3,(H,33,35)(H,34,36)(H,29,30,31,32)
InChIKeyYXARVHZXTQVAOP-UHFFFAOYSA-N
MW514.90 g/mol
LogP5.26
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155532132) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide
PubChem CID155532132
Molecular FormulaC24H18ClF3N6O2
Molecular Weight514.90 g/mol
Exact Mass514.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C24H18ClF3N6O2/c1-12-2-3-13(21(35)33-14-4-5-16(25)15(9-14)24(26,27)28)8-17(12)34-22(36)23(6-7-23)19-18-20(31-10-29-18)32-11-30-19/h2-5,8-11H,6-7H2,1H3,(H,33,35)(H,34,36)(H,29,30,31,32)
InChIKeyYXARVHZXTQVAOP-UHFFFAOYSA-N
XLogP5.26
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide (CID 155532132) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is YXARVHZXTQVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-12-2-3-13(21(35)33-14-4-5-16(25)15(9-14)24(26,27)28)8-17(12)34-22(36)23(6-7-23)19-18-20(31-10-29-18)32-11-30-19/h2-5,8-11H,6-7H2,1H3,(H,33,35)(H,34,36)(H,29,30,31,32).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 514.90 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155532132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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