N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide

C29H36F2N2O4 — CID 59131210

IUPACN-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@H]2CCCN2C2CCC2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O4/c1-19(13-20-10-11-22(30)16-25(20)31)17-32(18-24-9-6-12-33(24)23-7-5-8-23)29(34)21-14-26(35-2)28(37-4)27(15-21)36-3/h10-11,13-16,23-24H,5-9,12,17-18H2,1-4H3/b19-13+/t24-/m1/s1
InChIKeySJOFNUZAKIGENW-MFGYPMPUSA-N
MW514.61 g/mol
LogP5.55
Rot. Bonds10

About N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide

N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide (PubChem CID 59131210) has the molecular formula C29H36F2N2O4 and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
PubChem CID59131210
Molecular FormulaC29H36F2N2O4
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC NameN-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@H]2CCCN2C2CCC2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O4/c1-19(13-20-10-11-22(30)16-25(20)31)17-32(18-24-9-6-12-33(24)23-7-5-8-23)29(34)21-14-26(35-2)28(37-4)27(15-21)36-3/h10-11,13-16,23-24H,5-9,12,17-18H2,1-4H3/b19-13+/t24-/m1/s1
InChIKeySJOFNUZAKIGENW-MFGYPMPUSA-N
XLogP5.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
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-[[(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-[[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-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
CID 10008014
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate
CID 78037466
N-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 58927141
N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 91028666
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982383

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide (CID 59131210) is N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@H]2CCCN2C2CCC2)cc(OC)c1OC.
What is the InChIKey of N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
The InChIKey is SJOFNUZAKIGENW-MFGYPMPUSA-N. The full InChI is InChI=1S/C29H36F2N2O4/c1-19(13-20-10-11-22(30)16-25(20)31)17-32(18-24-9-6-12-33(24)23-7-5-8-23)29(34)21-14-26(35-2)28(37-4)27(15-21)36-3/h10-11,13-16,23-24H,5-9,12,17-18H2,1-4H3/b19-13+/t24-/m1/s1.
What are the key properties of N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide?
N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide has a molecular weight of 514.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 59131210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).