N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C30H34F3N7O4S — CID 169489751

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)ccc1OCC)NC2=O
InChIInChI=1S/C30H34F3N7O4S/c1-4-6-26-35-18(3)27-29(41)36-28(37-40(26)27)23-16-22(9-10-25(23)44-5-2)45(42,43)38-20-11-13-39(14-12-20)21-8-7-19(17-34)24(15-21)30(31,32)33/h7-10,15-16,20,28,37-38H,4-6,11-14H2,1-3H3,(H,36,41)
InChIKeyVJQGUUNMQMYXAE-UHFFFAOYSA-N
MW645.71 g/mol
LogP4.37
Rot. Bonds9

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 169489751) has the molecular formula C30H34F3N7O4S and a molecular weight of 645.71 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID169489751
Molecular FormulaC30H34F3N7O4S
Molecular Weight645.71 g/mol
Exact Mass645.23
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)ccc1OCC)NC2=O
InChIInChI=1S/C30H34F3N7O4S/c1-4-6-26-35-18(3)27-29(41)36-28(37-40(26)27)23-16-22(9-10-25(23)44-5-2)45(42,43)38-20-11-13-39(14-12-20)21-8-7-19(17-34)24(15-21)30(31,32)33/h7-10,15-16,20,28,37-38H,4-6,11-14H2,1-3H3,(H,36,41)
InChIKeyVJQGUUNMQMYXAE-UHFFFAOYSA-N
XLogP4.37
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 169489751) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)ccc1OCC)NC2=O.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is VJQGUUNMQMYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O4S/c1-4-6-26-35-18(3)27-29(41)36-28(37-40(26)27)23-16-22(9-10-25(23)44-5-2)45(42,43)38-20-11-13-39(14-12-20)21-8-7-19(17-34)24(15-21)30(31,32)33/h7-10,15-16,20,28,37-38H,4-6,11-14H2,1-3H3,(H,36,41).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 645.71 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 169489751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).