tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

C43H51ClF2N8O8 — CID 160599018

IUPACtert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nc1.COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(F)cc2)nc1.Cl
InChIInChI=1S/C24H29FN4O5.C19H21FN4O3.ClH/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4;1-27-18(25)14-2-5-16(22-12-14)13-24(17-6-3-15(20)4-7-17)19(26)23-10-8-21-9-11-23;/h5-10,15H,11-14,16H2,1-4H3;2-7,12,21H,8-11,13H2,1H3;1H
InChIKeyDWMFBXHVLRANRA-UHFFFAOYSA-N
MW881.38 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 160599018) has the molecular formula C43H51ClF2N8O8 and a molecular weight of 881.38 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
PubChem CID160599018
Molecular FormulaC43H51ClF2N8O8
Molecular Weight881.38 g/mol
Exact Mass880.35
IUPAC Nametert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nc1.COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(F)cc2)nc1.Cl
InChIInChI=1S/C24H29FN4O5.C19H21FN4O3.ClH/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4;1-27-18(25)14-2-5-16(22-12-14)13-24(17-6-3-15(20)4-7-17)19(26)23-10-8-21-9-11-23;/h5-10,15H,11-14,16H2,1-4H3;2-7,12,21H,8-11,13H2,1H3;1H
InChIKeyDWMFBXHVLRANRA-UHFFFAOYSA-N
XLogP6.15
TPSA167.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

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-[(3-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160875292
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 134584407
N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 160578894
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (CID 160599018) is tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nc1.COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(F)cc2)nc1.Cl.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is DWMFBXHVLRANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5.C19H21FN4O3.ClH/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4;1-27-18(25)14-2-5-16(22-12-14)13-24(17-6-3-15(20)4-7-17)19(26)23-10-8-21-9-11-23;/h5-10,15H,11-14,16H2,1-4H3;2-7,12,21H,8-11,13H2,1H3;1H.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 881.38 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 160599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).