tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate

C25H29F2N3O5 — CID 140894958

IUPACtert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C25H29F2N3O5/c1-25(2,3)35-24(33)29-12-10-28(11-13-29)23(32)30(20-7-5-6-19(26)15-20)16-18-9-8-17(14-21(18)27)22(31)34-4/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyFRNAAWKBJGVYOJ-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 140894958) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
PubChem CID140894958
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Nametert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C25H29F2N3O5/c1-25(2,3)35-24(33)29-12-10-28(11-13-29)23(32)30(20-7-5-6-19(26)15-20)16-18-9-8-17(14-21(18)27)22(31)34-4/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyFRNAAWKBJGVYOJ-UHFFFAOYSA-N
XLogP4.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 159297103
tert-butyl 4-[[4-[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 154989753
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate
CID 161302937
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 157234130
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate (CID 140894958) is tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)c(F)c1.
What is the InChIKey of tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is FRNAAWKBJGVYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-25(2,3)35-24(33)29-12-10-28(11-13-29)23(32)30(20-7-5-6-19(26)15-20)16-18-9-8-17(14-21(18)27)22(31)34-4/h5-9,14-15H,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 489.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140894958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).