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

C30H32F3N7O4S — CID 163397467

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)ccc3OCC)nn12
InChIInChI=1S/C30H32F3N7O4S/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/h7-10,15-16,20,38H,4-6,11-14H2,1-3H3,(H,36,37,41)
InChIKeyMYMLGWVBHKYBBD-UHFFFAOYSA-N
MW643.69 g/mol
LogP4.58
Rot. Bonds9

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 163397467) has the molecular formula C30H32F3N7O4S and a molecular weight of 643.69 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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID163397467
Molecular FormulaC30H32F3N7O4S
Molecular Weight643.69 g/mol
Exact Mass643.22
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)ccc3OCC)nn12
InChIInChI=1S/C30H32F3N7O4S/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/h7-10,15-16,20,38H,4-6,11-14H2,1-3H3,(H,36,37,41)
InChIKeyMYMLGWVBHKYBBD-UHFFFAOYSA-N
XLogP4.58
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 163397467) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)ccc3OCC)nn12.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is MYMLGWVBHKYBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O4S/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/h7-10,15-16,20,38H,4-6,11-14H2,1-3H3,(H,36,37,41).
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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 643.69 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 163397467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).