methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate

C21H22F2N2O6S — CID 55519935

IUPACmethyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H22F2N2O6S/c1-29-15-10-13(20(28)30-2)14(11-16(15)31-21(22)23)24-18(26)12-5-7-25(8-6-12)19(27)17-4-3-9-32-17/h3-4,9-12,21H,5-8H2,1-2H3,(H,24,26)
InChIKeySUMOUCDQFYTVQD-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.64
Rot. Bonds7

About methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate

methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 55519935) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID55519935
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H22F2N2O6S/c1-29-15-10-13(20(28)30-2)14(11-16(15)31-21(22)23)24-18(26)12-5-7-25(8-6-12)19(27)17-4-3-9-32-17/h3-4,9-12,21H,5-8H2,1-2H3,(H,24,26)
InChIKeySUMOUCDQFYTVQD-UHFFFAOYSA-N
XLogP3.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(difluoromethoxy)-5-methoxy-2-(oxane-4-carbonylamino)benzoate
CID 52555320
N-(5-tert-butyl-2-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 7579593
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
1-(thiophene-2-carbonyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 18195855
ethyl 2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 17224095
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
N-(6-methoxy-3-pyridinyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17453330
N-[2-(2-methoxyphenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27757040
diethyl 5-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563548
N-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511138
N-[3,5-bis(trifluoromethyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27844264
methyl 2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55520233

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate (CID 55519935) is methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is SUMOUCDQFYTVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c1-29-15-10-13(20(28)30-2)14(11-16(15)31-21(22)23)24-18(26)12-5-7-25(8-6-12)19(27)17-4-3-9-32-17/h3-4,9-12,21H,5-8H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 468.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 55519935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).