N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide

C20H20ClF3N2O2 — CID 112804532

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(C(NCC(=O)Nc2c(Cl)cccc2C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C20H20ClF3N2O2/c1-28-14-9-7-13(8-10-14)18(12-5-6-12)25-11-17(27)26-19-15(20(22,23)24)3-2-4-16(19)21/h2-4,7-10,12,18,25H,5-6,11H2,1H3,(H,26,27)
InChIKeyVYRZZDZKVCAGAQ-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.05
Rot. Bonds7

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide (PubChem CID 112804532) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
PubChem CID112804532
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(C(NCC(=O)Nc2c(Cl)cccc2C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C20H20ClF3N2O2/c1-28-14-9-7-13(8-10-14)18(12-5-6-12)25-11-17(27)26-19-15(20(22,23)24)3-2-4-16(19)21/h2-4,7-10,12,18,25H,5-6,11H2,1H3,(H,26,27)
InChIKeyVYRZZDZKVCAGAQ-UHFFFAOYSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide (CID 112804532) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide is COc1ccc(C(NCC(=O)Nc2c(Cl)cccc2C(F)(F)F)C2CC2)cc1.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
The InChIKey is VYRZZDZKVCAGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-28-14-9-7-13(8-10-14)18(12-5-6-12)25-11-17(27)26-19-15(20(22,23)24)3-2-4-16(19)21/h2-4,7-10,12,18,25H,5-6,11H2,1H3,(H,26,27).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide has a molecular weight of 412.84 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 112804532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).