N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide

C20H27F5N2O — CID 53326713

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESCC(=O)N(CCCC(F)(F)F)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C20H27F5N2O/c1-13(28)27(10-2-9-20(23,24)25)17-6-3-14(4-7-17)19(26)12-15-11-16(21)5-8-18(15)22/h5,8,11,14,17,19H,2-4,6-7,9-10,12,26H2,1H3/t14?,17?,19-/m1/s1
InChIKeyXJOZSTAKOGCPHX-ITXXBFQVSA-N
MW406.44 g/mol
LogP4.58
Rot. Bonds7

About N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 53326713) has the molecular formula C20H27F5N2O and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID53326713
Molecular FormulaC20H27F5N2O
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESCC(=O)N(CCCC(F)(F)F)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C20H27F5N2O/c1-13(28)27(10-2-9-20(23,24)25)17-6-3-14(4-7-17)19(26)12-15-11-16(21)5-8-18(15)22/h5,8,11,14,17,19H,2-4,6-7,9-10,12,26H2,1H3/t14?,17?,19-/m1/s1
InChIKeyXJOZSTAKOGCPHX-ITXXBFQVSA-N
XLogP4.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide (CID 53326713) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide is CC(=O)N(CCCC(F)(F)F)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is XJOZSTAKOGCPHX-ITXXBFQVSA-N. The full InChI is InChI=1S/C20H27F5N2O/c1-13(28)27(10-2-9-20(23,24)25)17-6-3-14(4-7-17)19(26)12-15-11-16(21)5-8-18(15)22/h5,8,11,14,17,19H,2-4,6-7,9-10,12,26H2,1H3/t14?,17?,19-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 406.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 53326713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).