4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide

C26H25Cl2F5N4O — CID 123163617

IUPAC4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide
SMILESOC(N=C(CCCc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C26H25Cl2F5N4O/c27-16-11-15(12-17(29)13-16)5-3-10-22(35-25(38)19-8-4-9-20(28)24(19)30)34-23-14-21(26(31,32)33)36-37(23)18-6-1-2-7-18/h4,8-9,11-14,18,25,38H,1-3,5-7,10H2,(H,34,35)
InChIKeyLFLUQNZQLUGGCW-UHFFFAOYSA-N
MW575.41 g/mol
LogP8.13
Rot. Bonds8

About 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide

4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide (PubChem CID 123163617) has the molecular formula C26H25Cl2F5N4O and a molecular weight of 575.41 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide
PubChem CID123163617
Molecular FormulaC26H25Cl2F5N4O
Molecular Weight575.41 g/mol
Exact Mass574.13
IUPAC Name4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide
SMILESOC(N=C(CCCc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C26H25Cl2F5N4O/c27-16-11-15(12-17(29)13-16)5-3-10-22(35-25(38)19-8-4-9-20(28)24(19)30)34-23-14-21(26(31,32)33)36-37(23)18-6-1-2-7-18/h4,8-9,11-14,18,25,38H,1-3,5-7,10H2,(H,34,35)
InChIKeyLFLUQNZQLUGGCW-UHFFFAOYSA-N
XLogP8.13
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide (CID 123163617) is 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide is OC(N=C(CCCc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCCC1)c1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide?
The InChIKey is LFLUQNZQLUGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F5N4O/c27-16-11-15(12-17(29)13-16)5-3-10-22(35-25(38)19-8-4-9-20(28)24(19)30)34-23-14-21(26(31,32)33)36-37(23)18-6-1-2-7-18/h4,8-9,11-14,18,25,38H,1-3,5-7,10H2,(H,34,35).
What are the key properties of 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide?
4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide has a molecular weight of 575.41 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)-N'-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-N-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]butanimidamide is sourced from PubChem (CID 123163617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).