N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide

C28H26ClF3N4O2 — CID 44534281

IUPACN-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C28H26ClF3N4O2/c1-38-24-13-18(27(37)33-20-9-11-36(12-10-20)16-17-5-3-2-4-6-17)7-8-21(24)26-34-23-15-19(28(30,31)32)14-22(29)25(23)35-26/h2-8,13-15,20H,9-12,16H2,1H3,(H,33,37)(H,34,35)
InChIKeyMVIZVFMASJOECI-UHFFFAOYSA-N
MW542.99 g/mol
LogP6.31
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide

N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide (PubChem CID 44534281) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide
PubChem CID44534281
Molecular FormulaC28H26ClF3N4O2
Molecular Weight542.99 g/mol
Exact Mass542.17
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C28H26ClF3N4O2/c1-38-24-13-18(27(37)33-20-9-11-36(12-10-20)16-17-5-3-2-4-6-17)7-8-21(24)26-34-23-15-19(28(30,31)32)14-22(29)25(23)35-26/h2-8,13-15,20H,9-12,16H2,1H3,(H,33,37)(H,34,35)
InChIKeyMVIZVFMASJOECI-UHFFFAOYSA-N
XLogP6.31
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide (CID 44534281) is N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide?
The InChIKey is MVIZVFMASJOECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-38-24-13-18(27(37)33-20-9-11-36(12-10-20)16-17-5-3-2-4-6-17)7-8-21(24)26-34-23-15-19(28(30,31)32)14-22(29)25(23)35-26/h2-8,13-15,20H,9-12,16H2,1H3,(H,33,37)(H,34,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide?
N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide has a molecular weight of 542.99 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 44534281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).