methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate

C34H34F2N4O4 — CID 143451688

IUPACmethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3F)CC2)cc1
InChIInChI=1S/C34H34F2N4O4/c1-34(2,3)40-30(23-9-11-25(35)12-10-23)28(20-37-40)31(41)38-26-13-14-29(36)27(19-26)32(42)39-17-15-22(16-18-39)21-5-7-24(8-6-21)33(43)44-4/h5-14,19-20,22H,15-18H2,1-4H3,(H,38,41)
InChIKeyRHSTWUUCYAPFAU-UHFFFAOYSA-N
MW600.67 g/mol
LogP6.64
Rot. Bonds6

About methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate

methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate (PubChem CID 143451688) has the molecular formula C34H34F2N4O4 and a molecular weight of 600.67 g/mol. Its IUPAC name is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate
PubChem CID143451688
Molecular FormulaC34H34F2N4O4
Molecular Weight600.67 g/mol
Exact Mass600.25
IUPAC Namemethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3F)CC2)cc1
InChIInChI=1S/C34H34F2N4O4/c1-34(2,3)40-30(23-9-11-25(35)12-10-23)28(20-37-40)31(41)38-26-13-14-29(36)27(19-26)32(42)39-17-15-22(16-18-39)21-5-7-24(8-6-21)33(43)44-4/h5-14,19-20,22H,15-18H2,1-4H3,(H,38,41)
InChIKeyRHSTWUUCYAPFAU-UHFFFAOYSA-N
XLogP6.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate with MolForge

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Related Compounds

3-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287838
methyl 4-{[3-({[3-(1H-pyrazol-1-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate
CID 24819484
Methyl 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 118725458
methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate
CID 162677020
US9828369, Example 8
CID 118928823
methyl 4-{[3-({[4-(1H-pyrazol-5-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate
CID 24793957
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
4-{1-[5-({[1-t-Butyl-5-(4-fluorophenyl)-1h-pyrazole-4-yl] carbonyl}amino)-2-chlorobenzoyl]piperidin-4-yl}benzoic acid
CID 16660006
methyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxamido)benzoate
CID 2140159
Methyl 2-fluoro-4-[5-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]benzoate
CID 16126845
Methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
CID 23585383
4-[4-[4-[[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
CID 25117577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate (CID 143451688) is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate?
The InChIKey is RHSTWUUCYAPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O4/c1-34(2,3)40-30(23-9-11-25(35)12-10-23)28(20-37-40)31(41)38-26-13-14-29(36)27(19-26)32(42)39-17-15-22(16-18-39)21-5-7-24(8-6-21)33(43)44-4/h5-14,19-20,22H,15-18H2,1-4H3,(H,38,41).
What are the key properties of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate?
methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate has a molecular weight of 600.67 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 143451688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).