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

C25H14Cl2F7N5O2 — CID 137098324

IUPAC3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESO=C(NC(=Nc1cc(C(F)(F)F)nn1-c1cccc(OC(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H14Cl2F7N5O2/c26-14-4-1-3-13(7-14)22(40)37-23(35-17-9-15(27)8-16(28)10-17)36-21-12-20(24(29,30)31)38-39(21)18-5-2-6-19(11-18)41-25(32,33)34/h1-12H,(H2,35,36,37,40)
InChIKeyJKPNHSMCFUGUBT-UHFFFAOYSA-N
MW620.31 g/mol
LogP7.77
Rot. Bonds5

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

3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (PubChem CID 137098324) has the molecular formula C25H14Cl2F7N5O2 and a molecular weight of 620.31 g/mol. Its IUPAC name is 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
PubChem CID137098324
Molecular FormulaC25H14Cl2F7N5O2
Molecular Weight620.31 g/mol
Exact Mass619.04
IUPAC Name3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESO=C(NC(=Nc1cc(C(F)(F)F)nn1-c1cccc(OC(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H14Cl2F7N5O2/c26-14-4-1-3-13(7-14)22(40)37-23(35-17-9-15(27)8-16(28)10-17)36-21-12-20(24(29,30)31)38-39(21)18-5-2-6-19(11-18)41-25(32,33)34/h1-12H,(H2,35,36,37,40)
InChIKeyJKPNHSMCFUGUBT-UHFFFAOYSA-N
XLogP7.77
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.31
LogP ≤ 57.77
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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Related Compounds

N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 160534889
3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
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4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
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3-chloro-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9442489
3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
CID 163508759
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
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CID 67967099
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (CID 137098324) is 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is O=C(NC(=Nc1cc(C(F)(F)F)nn1-c1cccc(OC(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The InChIKey is JKPNHSMCFUGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F7N5O2/c26-14-4-1-3-13(7-14)22(40)37-23(35-17-9-15(27)8-16(28)10-17)36-21-12-20(24(29,30)31)38-39(21)18-5-2-6-19(11-18)41-25(32,33)34/h1-12H,(H2,35,36,37,40).
What are the key properties of 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide has a molecular weight of 620.31 g/mol, XLogP of 7.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 137098324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).