N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide

C30H38F2N2O4 — CID 91028666

IUPACN-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)C(C2CCCC2)C2CCCN2)cc(OC)c1OC
InChIInChI=1S/C30H38F2N2O4/c1-19(14-21-11-12-23(31)17-24(21)32)18-34(28(20-8-5-6-9-20)25-10-7-13-33-25)30(35)22-15-26(36-2)29(38-4)27(16-22)37-3/h11-12,14-17,20,25,28,33H,5-10,13,18H2,1-4H3
InChIKeyRLJZOICCHGAUAB-UHFFFAOYSA-N
MW528.64 g/mol
LogP5.85
Rot. Bonds10

About N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide

N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide (PubChem CID 91028666) has the molecular formula C30H38F2N2O4 and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
PubChem CID91028666
Molecular FormulaC30H38F2N2O4
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC NameN-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)C(C2CCCC2)C2CCCN2)cc(OC)c1OC
InChIInChI=1S/C30H38F2N2O4/c1-19(14-21-11-12-23(31)17-24(21)32)18-34(28(20-8-5-6-9-20)25-10-7-13-33-25)30(35)22-15-26(36-2)29(38-4)27(16-22)37-3/h11-12,14-17,20,25,28,33H,5-10,13,18H2,1-4H3
InChIKeyRLJZOICCHGAUAB-UHFFFAOYSA-N
XLogP5.85
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride
CID 69175273
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-phenyl-1-pyrrolidin-2-ylethyl)benzamide
CID 68682146
N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 59131210
N-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 58927141
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide
CID 10076452
tert-butyl 4-[(2R)-2-[[[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,4,5-trimethoxybenzoyl)amino]methyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 68681944
N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 142709375
N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
CID 10008014
N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 69175482
N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 71211976
N-[4-(cyclopentylamino)-4-oxobutyl]-3,4,5-trimethoxy-N-propan-2-ylbenzamide
CID 91902581
N-[1-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 51267088

Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide (CID 91028666) is N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)C(C2CCCC2)C2CCCN2)cc(OC)c1OC.
What is the InChIKey of N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
The InChIKey is RLJZOICCHGAUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O4/c1-19(14-21-11-12-23(31)17-24(21)32)18-34(28(20-8-5-6-9-20)25-10-7-13-33-25)30(35)22-15-26(36-2)29(38-4)27(16-22)37-3/h11-12,14-17,20,25,28,33H,5-10,13,18H2,1-4H3.
What are the key properties of N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide has a molecular weight of 528.64 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 91028666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).