3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

C23H19Cl2F4N5O — CID 136664455

IUPAC3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\c1cc(C(F)(F)F)nn1C1CCCC1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C23H19Cl2F4N5O/c24-14-5-3-4-13(8-14)21(35)32-22(30-17-10-15(25)9-16(26)11-17)31-20-12-19(23(27,28)29)33-34(20)18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7H2,(H2,30,31,32,35)
InChIKeyMRTSOBSWJMPMNC-UHFFFAOYSA-N
MW528.34 g/mol
LogP6.99
Rot. Bonds4

About 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (PubChem CID 136664455) has the molecular formula C23H19Cl2F4N5O and a molecular weight of 528.34 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
PubChem CID136664455
Molecular FormulaC23H19Cl2F4N5O
Molecular Weight528.34 g/mol
Exact Mass527.09
IUPAC Name3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\c1cc(C(F)(F)F)nn1C1CCCC1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C23H19Cl2F4N5O/c24-14-5-3-4-13(8-14)21(35)32-22(30-17-10-15(25)9-16(26)11-17)31-20-12-19(23(27,28)29)33-34(20)18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7H2,(H2,30,31,32,35)
InChIKeyMRTSOBSWJMPMNC-UHFFFAOYSA-N
XLogP6.99
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 42601146
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5-amino-N-(3-chloro-4-fluorophenyl)-3-[3-(4-fluorophenyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (CID 136664455) is 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is O=C(N/C(=N\c1cc(C(F)(F)F)nn1C1CCCC1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The InChIKey is MRTSOBSWJMPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N5O/c24-14-5-3-4-13(8-14)21(35)32-22(30-17-10-15(25)9-16(26)11-17)31-20-12-19(23(27,28)29)33-34(20)18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7H2,(H2,30,31,32,35).
What are the key properties of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide has a molecular weight of 528.34 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-N-(3-chloro-5-fluorophenyl)-N'-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 136664455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).