N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

C22H25F3N4O3S — CID 31418020

IUPACN-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCn1c(CNc2ccc(OC(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H25F3N4O3S/c1-2-29-20-11-10-18(33(30,31)28-12-4-3-5-13-28)14-19(20)27-21(29)15-26-16-6-8-17(9-7-16)32-22(23,24)25/h6-11,14,26H,2-5,12-13,15H2,1H3
InChIKeyJABCENNNDMYVHJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.74
Rot. Bonds7

About N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 31418020) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID31418020
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC NameN-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCn1c(CNc2ccc(OC(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H25F3N4O3S/c1-2-29-20-11-10-18(33(30,31)28-12-4-3-5-13-28)14-19(20)27-21(29)15-26-16-6-8-17(9-7-16)32-22(23,24)25/h6-11,14,26H,2-5,12-13,15H2,1H3
InChIKeyJABCENNNDMYVHJ-UHFFFAOYSA-N
XLogP4.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine
CID 24507597
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519296
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500465

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 31418020) is N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is CCn1c(CNc2ccc(OC(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is JABCENNNDMYVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-2-29-20-11-10-18(33(30,31)28-12-4-3-5-13-28)14-19(20)27-21(29)15-26-16-6-8-17(9-7-16)32-22(23,24)25/h6-11,14,26H,2-5,12-13,15H2,1H3.
What are the key properties of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 482.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 31418020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).