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

C48H46F6N8O4 — CID 118396001

IUPACN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-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)N1CCC[C@H](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)/t18-;/m0./s1
InChIKeyBEZMHKYDNKDMGC-FERBBOLQSA-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-[(3S)-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;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118396001) 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;N-[5-methyl-1-[(3S)-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;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID118396001
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;N-[5-methyl-1-[(3S)-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)N1CCC[C@H](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)/t18-;/m0./s1
InChIKeyBEZMHKYDNKDMGC-FERBBOLQSA-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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Related Compounds

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700005
N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 118223854
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223802
3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118401960
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914012
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003

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;N-[5-methyl-1-[(3S)-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;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 118396001) is N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-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;N-[5-methyl-1-[(3S)-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;N-[5-methyl-1-[(3S)-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)N1CCC[C@H](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;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BEZMHKYDNKDMGC-FERBBOLQSA-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)/t18-;/m0./s1.
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-[(3S)-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;N-[5-methyl-1-[(3S)-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;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118396001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).