N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C48H46F6N8O4 — CID 118396002

IUPACN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/2C24H23F3N4O2/c2*1-3-21(32)30-11-5-8-18(14-30)31-20-10-9-15(2)12-19(20)28-23(31)29-22(33)16-6-4-7-17(13-16)24(25,26)27/h2*3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,28,29,33)
InChIKeyBEZMHKYDNKDMGC-UHFFFAOYSA-N
MW912.94 g/mol
LogP9.93
Rot. Bonds8

About N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118396002) has the molecular formula C48H46F6N8O4 and a molecular weight of 912.94 g/mol. Its IUPAC name is N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID118396002
Molecular FormulaC48H46F6N8O4
Molecular Weight912.94 g/mol
Exact Mass912.35
IUPAC NameN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/2C24H23F3N4O2/c2*1-3-21(32)30-11-5-8-18(14-30)31-20-10-9-15(2)12-19(20)28-23(31)29-22(33)16-6-4-7-17(13-16)24(25,26)27/h2*3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,28,29,33)
InChIKeyBEZMHKYDNKDMGC-UHFFFAOYSA-N
XLogP9.93
TPSA134.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.94
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 118396002) is N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.
What is the InChIKey of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BEZMHKYDNKDMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F3N4O2/c2*1-3-21(32)30-11-5-8-18(14-30)31-20-10-9-15(2)12-19(20)28-23(31)29-22(33)16-6-4-7-17(13-16)24(25,26)27/h2*3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,28,29,33).
What are the key properties of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 912.94 g/mol, XLogP of 9.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118396002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).