(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide

C32H25F4N7O4 — CID 158919178

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide
SMILESCn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H25F4N7O4/c1-31(46,30(45)41-19-6-3-17(12-37)22(11-19)32(34,35)36)14-47-20-7-4-16(5-8-20)27-26(29-39-15-40-43(29)2)28-25-21(24(44)13-38-28)9-18(33)10-23(25)42-27/h3-11,15,26-27,42,46H,13-14H2,1-2H3,(H,41,45)/t26-,27-,31+/m1/s1
InChIKeyJHPTVPXKHRHCGM-JFPMUIDKSA-N
MW647.59 g/mol
LogP4.55
Rot. Bonds7

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide (PubChem CID 158919178) has the molecular formula C32H25F4N7O4 and a molecular weight of 647.59 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide
PubChem CID158919178
Molecular FormulaC32H25F4N7O4
Molecular Weight647.59 g/mol
Exact Mass647.19
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide
SMILESCn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H25F4N7O4/c1-31(46,30(45)41-19-6-3-17(12-37)22(11-19)32(34,35)36)14-47-20-7-4-16(5-8-20)27-26(29-39-15-40-43(29)2)28-25-21(24(44)13-38-28)9-18(33)10-23(25)42-27/h3-11,15,26-27,42,46H,13-14H2,1-2H3,(H,41,45)/t26-,27-,31+/m1/s1
InChIKeyJHPTVPXKHRHCGM-JFPMUIDKSA-N
XLogP4.55
TPSA154.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide (CID 158919178) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide is Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide?
The InChIKey is JHPTVPXKHRHCGM-JFPMUIDKSA-N. The full InChI is InChI=1S/C32H25F4N7O4/c1-31(46,30(45)41-19-6-3-17(12-37)22(11-19)32(34,35)36)14-47-20-7-4-16(5-8-20)27-26(29-39-15-40-43(29)2)28-25-21(24(44)13-38-28)9-18(33)10-23(25)42-27/h3-11,15,26-27,42,46H,13-14H2,1-2H3,(H,41,45)/t26-,27-,31+/m1/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide has a molecular weight of 647.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 158919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).