benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C25H25ClF4N6O2 — CID 123917971

IUPACbenzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESC/N=C(\Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H25ClF4N6O2/c1-31-23(32-19-12-17(26)11-18(27)13-19)33-22-14-21(25(28,29)30)34-36(22)20-7-9-35(10-8-20)24(37)38-15-16-5-3-2-4-6-16/h2-6,11-14,20H,7-10,15H2,1H3,(H2,31,32,33)
InChIKeyYATYJBBSSCXYPH-UHFFFAOYSA-N
MW552.96 g/mol
LogP6.18
Rot. Bonds5

About benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 123917971) has the molecular formula C25H25ClF4N6O2 and a molecular weight of 552.96 g/mol. Its IUPAC name is benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID123917971
Molecular FormulaC25H25ClF4N6O2
Molecular Weight552.96 g/mol
Exact Mass552.17
IUPAC Namebenzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESC/N=C(\Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H25ClF4N6O2/c1-31-23(32-19-12-17(26)11-18(27)13-19)33-22-14-21(25(28,29)30)34-36(22)20-7-9-35(10-8-20)24(37)38-15-16-5-3-2-4-6-16/h2-6,11-14,20H,7-10,15H2,1H3,(H2,31,32,33)
InChIKeyYATYJBBSSCXYPH-UHFFFAOYSA-N
XLogP6.18
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 123917971) is benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is C/N=C(\Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YATYJBBSSCXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N6O2/c1-31-23(32-19-12-17(26)11-18(27)13-19)33-22-14-21(25(28,29)30)34-36(22)20-7-9-35(10-8-20)24(37)38-15-16-5-3-2-4-6-16/h2-6,11-14,20H,7-10,15H2,1H3,(H2,31,32,33).
What are the key properties of benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 552.96 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123917971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).