(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one

C24H30F3N7O2 — CID 59472796

IUPAC(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCOc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H30F3N7O2/c1-15-28-14-34(30-15)19-7-6-16(10-21(19)36-5)18-12-33(31-29-18)20-11-17(23(2,3)4)8-9-32(22(20)35)13-24(25,26)27/h6-7,10,12,14,17,20H,8-9,11,13H2,1-5H3/t17-,20-/m0/s1
InChIKeyCNZDACAYNPIXPW-PXNSSMCTSA-N
MW505.55 g/mol
LogP4.23
Rot. Bonds5

About (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one

(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one (PubChem CID 59472796) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one
PubChem CID59472796
Molecular FormulaC24H30F3N7O2
Molecular Weight505.55 g/mol
Exact Mass505.24
IUPAC Name(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCOc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H30F3N7O2/c1-15-28-14-34(30-15)19-7-6-16(10-21(19)36-5)18-12-33(31-29-18)20-11-17(23(2,3)4)8-9-32(22(20)35)13-24(25,26)27/h6-7,10,12,14,17,20H,8-9,11,13H2,1-5H3/t17-,20-/m0/s1
InChIKeyCNZDACAYNPIXPW-PXNSSMCTSA-N
XLogP4.23
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one?
The IUPAC name of (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one (CID 59472796) is (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one.
What is the SMILES notation for (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one?
The canonical SMILES for (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one is COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1.
What is the InChIKey of (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one?
The InChIKey is CNZDACAYNPIXPW-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c1-15-28-14-34(30-15)19-7-6-16(10-21(19)36-5)18-12-33(31-29-18)20-11-17(23(2,3)4)8-9-32(22(20)35)13-24(25,26)27/h6-7,10,12,14,17,20H,8-9,11,13H2,1-5H3/t17-,20-/m0/s1.
What are the key properties of (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one?
(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one has a molecular weight of 505.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one is sourced from PubChem (CID 59472796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).