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

C21H22F4N2O2 — CID 112840964

IUPAC2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(C(NCC(=O)NCc2ccc(F)cc2C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C21H22F4N2O2/c1-29-17-8-5-14(6-9-17)20(13-2-3-13)27-12-19(28)26-11-15-4-7-16(22)10-18(15)21(23,24)25/h4-10,13,20,27H,2-3,11-12H2,1H3,(H,26,28)
InChIKeyIOQYCYDKDHNVAW-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.21
Rot. Bonds8

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

2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 112840964) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID112840964
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(C(NCC(=O)NCc2ccc(F)cc2C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C21H22F4N2O2/c1-29-17-8-5-14(6-9-17)20(13-2-3-13)27-12-19(28)26-11-15-4-7-16(22)10-18(15)21(23,24)25/h4-10,13,20,27H,2-3,11-12H2,1H3,(H,26,28)
InChIKeyIOQYCYDKDHNVAW-UHFFFAOYSA-N
XLogP4.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 112840964) is 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is COc1ccc(C(NCC(=O)NCc2ccc(F)cc2C(F)(F)F)C2CC2)cc1.
What is the InChIKey of 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is IOQYCYDKDHNVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-29-17-8-5-14(6-9-17)20(13-2-3-13)27-12-19(28)26-11-15-4-7-16(22)10-18(15)21(23,24)25/h4-10,13,20,27H,2-3,11-12H2,1H3,(H,26,28).
What are the key properties of 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 410.41 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 112840964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).