4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C26H26F4N4O3 — CID 118045559

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C26H26F4N4O3/c27-20-11-16(23-24(31)32-12-21(33-23)14-4-7-18(36)8-5-14)6-9-19(20)25(37)34-22(13-35)15-2-1-3-17(10-15)26(28,29)30/h1-3,6,9-12,14,18,22,35-36H,4-5,7-8,13H2,(H2,31,32)(H,34,37)/t14?,18?,22-/m1/s1
InChIKeyDWXCWWPBTJXKJL-RMKQUTBESA-N
MW518.51 g/mol
LogP4.37
Rot. Bonds6

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 118045559) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID118045559
Molecular FormulaC26H26F4N4O3
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C26H26F4N4O3/c27-20-11-16(23-24(31)32-12-21(33-23)14-4-7-18(36)8-5-14)6-9-19(20)25(37)34-22(13-35)15-2-1-3-17(10-15)26(28,29)30/h1-3,6,9-12,14,18,22,35-36H,4-5,7-8,13H2,(H2,31,32)(H,34,37)/t14?,18?,22-/m1/s1
InChIKeyDWXCWWPBTJXKJL-RMKQUTBESA-N
XLogP4.37
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 118045559) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is DWXCWWPBTJXKJL-RMKQUTBESA-N. The full InChI is InChI=1S/C26H26F4N4O3/c27-20-11-16(23-24(31)32-12-21(33-23)14-4-7-18(36)8-5-14)6-9-19(20)25(37)34-22(13-35)15-2-1-3-17(10-15)26(28,29)30/h1-3,6,9-12,14,18,22,35-36H,4-5,7-8,13H2,(H2,31,32)(H,34,37)/t14?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 518.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 118045559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).