benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C25H23ClF3N5O3S — CID 118149612

IUPACbenzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClF3N5O3S/c26-18-8-4-7-17(13-18)22(35)31-23(38)30-21-14-20(25(27,28)29)32-34(21)19-9-11-33(12-10-19)24(36)37-15-16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15H2,(H2,30,31,35,38)
InChIKeyWHAMLHFMZTUGBQ-UHFFFAOYSA-N
MW566.01 g/mol
LogP5.66
Rot. Bonds5

About benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118149612) has the molecular formula C25H23ClF3N5O3S and a molecular weight of 566.01 g/mol. Its IUPAC name is benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118149612
Molecular FormulaC25H23ClF3N5O3S
Molecular Weight566.01 g/mol
Exact Mass565.12
IUPAC Namebenzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClF3N5O3S/c26-18-8-4-7-17(13-18)22(35)31-23(38)30-21-14-20(25(27,28)29)32-34(21)19-9-11-33(12-10-19)24(36)37-15-16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15H2,(H2,30,31,35,38)
InChIKeyWHAMLHFMZTUGBQ-UHFFFAOYSA-N
XLogP5.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
benzyl N-[3-chloro-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)carbamoyl]phenyl]carbamate
CID 177664084
benzyl N-[3-chloro-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylcarbamoyl)phenyl]carbamate
CID 177664683
benzyl N-[3-chloro-5-[(2-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-3-yl)carbamoyl]phenyl]carbamate
CID 177665231
benzyl N-[3-chloro-5-[(2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)carbamoyl]phenyl]carbamate
CID 177665726
Benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277799
benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 118139835
benzyl 4-[5-[[N-(3-chloro-5-fluorophenyl)-N'-methylcarbamimidoyl]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123917971
methyl 4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047259
methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047262
methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047377
benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 136927837

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 118149612) is benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is O=C(NC(=S)Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WHAMLHFMZTUGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3S/c26-18-8-4-7-17(13-18)22(35)31-23(38)30-21-14-20(25(27,28)29)32-34(21)19-9-11-33(12-10-19)24(36)37-15-16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15H2,(H2,30,31,35,38).
What are the key properties of benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 566.01 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118149612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).