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

C35H47F2N3O6 — CID 68681944

IUPACtert-butyl 4-[(2R)-2-[[[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,4,5-trimethoxybenzoyl)amino]methyl]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)C[C@H]2CCCN2C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C35H47F2N3O6/c1-23(17-24-10-11-26(36)20-29(24)37)21-39(33(41)25-18-30(43-5)32(45-7)31(19-25)44-6)22-28-9-8-14-40(28)27-12-15-38(16-13-27)34(42)46-35(2,3)4/h10-11,17-20,27-28H,8-9,12-16,21-22H2,1-7H3/t28-/m1/s1
InChIKeyMMBPKSIULXEQIM-MUUNZHRXSA-N
MW643.77 g/mol
LogP6.40
Rot. Bonds10

About 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

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 (PubChem CID 68681944) has the molecular formula C35H47F2N3O6 and a molecular weight of 643.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-[[[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,4,5-trimethoxybenzoyl)amino]methyl]pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID68681944
Molecular FormulaC35H47F2N3O6
Molecular Weight643.77 g/mol
Exact Mass643.34
IUPAC Nametert-butyl 4-[(2R)-2-[[[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,4,5-trimethoxybenzoyl)amino]methyl]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)C[C@H]2CCCN2C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C35H47F2N3O6/c1-23(17-24-10-11-26(36)20-29(24)37)21-39(33(41)25-18-30(43-5)32(45-7)31(19-25)44-6)22-28-9-8-14-40(28)27-12-15-38(16-13-27)34(42)46-35(2,3)4/h10-11,17-20,27-28H,8-9,12-16,21-22H2,1-7H3/t28-/m1/s1
InChIKeyMMBPKSIULXEQIM-MUUNZHRXSA-N
XLogP6.40
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
CID 10008014
N-[cyclopentyl(pyrrolidin-2-yl)methyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 91028666
tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)
CID 161081016
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982385
tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
CID 159612931
N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
CID 142677185
3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
CID 59052012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078088
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)C[C@H]2CCCN2C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is MMBPKSIULXEQIM-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H47F2N3O6/c1-23(17-24-10-11-26(36)20-29(24)37)21-39(33(41)25-18-30(43-5)32(45-7)31(19-25)44-6)22-28-9-8-14-40(28)27-12-15-38(16-13-27)34(42)46-35(2,3)4/h10-11,17-20,27-28H,8-9,12-16,21-22H2,1-7H3/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.77 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68681944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).