benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C31H26Cl2F4N6O3 — CID 137099747

IUPACbenzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESO=C(NC(=Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C31H26Cl2F4N6O3/c32-21-8-4-7-20(13-21)28(44)40-29(38-24-15-22(33)14-23(34)16-24)39-27-17-26(31(35,36)37)41-43(27)25-9-11-42(12-10-25)30(45)46-18-19-5-2-1-3-6-19/h1-8,13-17,25H,9-12,18H2,(H2,38,39,40,44)
InChIKeyPOPBDSFZBWKFEC-UHFFFAOYSA-N
MW677.49 g/mol
LogP7.85
Rot. Bonds6

About benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 137099747) has the molecular formula C31H26Cl2F4N6O3 and a molecular weight of 677.49 g/mol. Its IUPAC name is benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID137099747
Molecular FormulaC31H26Cl2F4N6O3
Molecular Weight677.49 g/mol
Exact Mass676.14
IUPAC Namebenzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESO=C(NC(=Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C31H26Cl2F4N6O3/c32-21-8-4-7-20(13-21)28(44)40-29(38-24-15-22(33)14-23(34)16-24)39-27-17-26(31(35,36)37)41-43(27)25-9-11-42(12-10-25)30(45)46-18-19-5-2-1-3-6-19/h1-8,13-17,25H,9-12,18H2,(H2,38,39,40,44)
InChIKeyPOPBDSFZBWKFEC-UHFFFAOYSA-N
XLogP7.85
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.49
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-2-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)amino]benzoate
CID 16024370
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-[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)carbamoyl]phenyl]carbamate
CID 177664345
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 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 118139835
Benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118149612
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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047377
3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 136664455

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 137099747) is benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is O=C(NC(=Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is POPBDSFZBWKFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F4N6O3/c32-21-8-4-7-20(13-21)28(44)40-29(38-24-15-22(33)14-23(34)16-24)39-27-17-26(31(35,36)37)41-43(27)25-9-11-42(12-10-25)30(45)46-18-19-5-2-1-3-6-19/h1-8,13-17,25H,9-12,18H2,(H2,38,39,40,44).
What are the key properties of benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 677.49 g/mol, XLogP of 7.85, 6 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)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137099747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).